4-(3-amino-4-cyanophenyl)-N,N-diethylbenzamide;2-amino-4-(furan-3-yl)benzonitrile;2-amino-4-naphthalen-1-ylbenzonitrile;2-amino-4-naphthalen-2-ylbenzonitrile;2-amino-4-(3-nitrophenyl)benzonitrile;2-amino-4-pyridin-3-ylbenzonitrile;2-amino-4-thiophen-3-ylbenzonitrile;2-amino-4-[4-(trifluoromethyl)phenyl]benzonitrile;ethyl 4-(3-amino-4-cyanophenyl)benzoate

C129H100F3N21O6S — CID 173295797

IUPAC4-(3-amino-4-cyanophenyl)-N,N-diethylbenzamide;2-amino-4-(furan-3-yl)benzonitrile;2-amino-4-naphthalen-1-ylbenzonitrile;2-amino-4-naphthalen-2-ylbenzonitrile;2-amino-4-(3-nitrophenyl)benzonitrile;2-amino-4-pyridin-3-ylbenzonitrile;2-amino-4-thiophen-3-ylbenzonitrile;2-amino-4-[4-(trifluoromethyl)phenyl]benzonitrile;ethyl 4-(3-amino-4-cyanophenyl)benzoate
SMILESCCN(CC)C(=O)c1ccc(-c2ccc(C#N)c(N)c2)cc1.CCOC(=O)c1ccc(-c2ccc(C#N)c(N)c2)cc1.N#Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1N.N#Cc1ccc(-c2ccc3ccccc3c2)cc1N.N#Cc1ccc(-c2cccc([N+](=O)[O-])c2)cc1N.N#Cc1ccc(-c2cccc3ccccc23)cc1N.N#Cc1ccc(-c2cccnc2)cc1N.N#Cc1ccc(-c2ccoc2)cc1N.N#Cc1ccc(-c2ccsc2)cc1N
InChIInChI=1S/C18H19N3O.2C17H12N2.C16H14N2O2.C14H9F3N2.C13H9N3O2.C12H9N3.C11H8N2O.C11H8N2S/c1-3-21(4-2)18(22)14-7-5-13(6-8-14)15-9-10-16(12-19)17(20)11-15;18-11-14-9-8-13(10-17(14)19)16-7-3-5-12-4-1-2-6-15(12)16;18-11-16-8-7-15(10-17(16)19)14-6-5-12-3-1-2-4-13(12)9-14;1-2-20-16(19)12-5-3-11(4-6-12)13-7-8-14(10-17)15(18)9-13;15-14(16,17)12-5-3-9(4-6-12)10-1-2-11(8-18)13(19)7-10;14-8-11-5-4-10(7-13(11)15)9-2-1-3-12(6-9)16(17)18;13-7-10-4-3-9(6-12(10)14)11-2-1-5-15-8-11;2*12-6-9-2-1-8(5-11(9)13)10-3-4-14-7-10/h5-11H,3-4,20H2,1-2H3;2*1-10H,19H2;3-9H,2,18H2,1H3;1-7H,19H2;1-7H,15H2;1-6,8H,14H2;2*1-5,7H,13H2
InChIKeyJCLPVMXMNGNJQY-UHFFFAOYSA-N
MW2129.42 g/mol
LogP28.21
Rot. Bonds15

About 4-(3-amino-4-cyanophenyl)-N,N-diethylbenzamide;2-amino-4-(furan-3-yl)benzonitrile;2-amino-4-naphthalen-1-ylbenzonitrile;2-amino-4-naphthalen-2-ylbenzonitrile;2-amino-4-(3-nitrophenyl)benzonitrile;2-amino-4-pyridin-3-ylbenzonitrile;2-amino-4-thiophen-3-ylbenzonitrile;2-amino-4-[4-(trifluoromethyl)phenyl]benzonitrile;ethyl 4-(3-amino-4-cyanophenyl)benzoate

4-(3-amino-4-cyanophenyl)-N,N-diethylbenzamide;2-amino-4-(furan-3-yl)benzonitrile;2-amino-4-naphthalen-1-ylbenzonitrile;2-amino-4-naphthalen-2-ylbenzonitrile;2-amino-4-(3-nitrophenyl)benzonitrile;2-amino-4-pyridin-3-ylbenzonitrile;2-amino-4-thiophen-3-ylbenzonitrile;2-amino-4-[4-(trifluoromethyl)phenyl]benzonitrile;ethyl 4-(3-amino-4-cyanophenyl)benzoate (PubChem CID 173295797) has the molecular formula C129H100F3N21O6S and a molecular weight of 2129.42 g/mol. Its IUPAC name is 4-(3-amino-4-cyanophenyl)-N,N-diethylbenzamide;2-amino-4-(furan-3-yl)benzonitrile;2-amino-4-naphthalen-1-ylbenzonitrile;2-amino-4-naphthalen-2-ylbenzonitrile;2-amino-4-(3-nitrophenyl)benzonitrile;2-amino-4-pyridin-3-ylbenzonitrile;2-amino-4-thiophen-3-ylbenzonitrile;2-amino-4-[4-(trifluoromethyl)phenyl]benzonitrile;ethyl 4-(3-amino-4-cyanophenyl)benzoate.

Molecular Properties

Compound Name4-(3-amino-4-cyanophenyl)-N,N-diethylbenzamide;2-amino-4-(furan-3-yl)benzonitrile;2-amino-4-naphthalen-1-ylbenzonitrile;2-amino-4-naphthalen-2-ylbenzonitrile;2-amino-4-(3-nitrophenyl)benzonitrile;2-amino-4-pyridin-3-ylbenzonitrile;2-amino-4-thiophen-3-ylbenzonitrile;2-amino-4-[4-(trifluoromethyl)phenyl]benzonitrile;ethyl 4-(3-amino-4-cyanophenyl)benzoate
PubChem CID173295797
Molecular FormulaC129H100F3N21O6S
Molecular Weight2129.42 g/mol
Exact Mass2127.78
IUPAC Name4-(3-amino-4-cyanophenyl)-N,N-diethylbenzamide;2-amino-4-(furan-3-yl)benzonitrile;2-amino-4-naphthalen-1-ylbenzonitrile;2-amino-4-naphthalen-2-ylbenzonitrile;2-amino-4-(3-nitrophenyl)benzonitrile;2-amino-4-pyridin-3-ylbenzonitrile;2-amino-4-thiophen-3-ylbenzonitrile;2-amino-4-[4-(trifluoromethyl)phenyl]benzonitrile;ethyl 4-(3-amino-4-cyanophenyl)benzoate
SMILESCCN(CC)C(=O)c1ccc(-c2ccc(C#N)c(N)c2)cc1.CCOC(=O)c1ccc(-c2ccc(C#N)c(N)c2)cc1.N#Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1N.N#Cc1ccc(-c2ccc3ccccc3c2)cc1N.N#Cc1ccc(-c2cccc([N+](=O)[O-])c2)cc1N.N#Cc1ccc(-c2cccc3ccccc23)cc1N.N#Cc1ccc(-c2cccnc2)cc1N.N#Cc1ccc(-c2ccoc2)cc1N.N#Cc1ccc(-c2ccsc2)cc1N
InChIInChI=1S/C18H19N3O.2C17H12N2.C16H14N2O2.C14H9F3N2.C13H9N3O2.C12H9N3.C11H8N2O.C11H8N2S/c1-3-21(4-2)18(22)14-7-5-13(6-8-14)15-9-10-16(12-19)17(20)11-15;18-11-14-9-8-13(10-17(14)19)16-7-3-5-12-4-1-2-6-15(12)16;18-11-16-8-7-15(10-17(16)19)14-6-5-12-3-1-2-4-13(12)9-14;1-2-20-16(19)12-5-3-11(4-6-12)13-7-8-14(10-17)15(18)9-13;15-14(16,17)12-5-3-9(4-6-12)10-1-2-11(8-18)13(19)7-10;14-8-11-5-4-10(7-13(11)15)9-2-1-3-12(6-9)16(17)18;13-7-10-4-3-9(6-12(10)14)11-2-1-5-15-8-11;2*12-6-9-2-1-8(5-11(9)13)10-3-4-14-7-10/h5-11H,3-4,20H2,1-2H3;2*1-10H,19H2;3-9H,2,18H2,1H3;1-7H,19H2;1-7H,15H2;1-6,8H,14H2;2*1-5,7H,13H2
InChIKeyJCLPVMXMNGNJQY-UHFFFAOYSA-N
XLogP28.21
TPSA564.07 Ų
H-Bond Donors9
H-Bond Acceptors26
Rotatable Bonds15
Heavy Atoms160
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002129.42
LogP ≤ 528.21
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-(3-amino-4-cyanophenyl)-N,N-diethylbenzamide;2-amino-4-(furan-3-yl)benzonitrile;2-amino-4-naphthalen-1-ylbenzonitrile;2-amino-4-naphthalen-2-ylbenzonitrile;2-amino-4-(3-nitrophenyl)benzonitrile;2-amino-4-pyridin-3-ylbenzonitrile;2-amino-4-thiophen-3-ylbenzonitrile;2-amino-4-[4-(trifluoromethyl)phenyl]benzonitrile;ethyl 4-(3-amino-4-cyanophenyl)benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-4-cyanophenyl)-N,N-diethylbenzamide;2-amino-4-(furan-3-yl)benzonitrile;2-amino-4-naphthalen-1-ylbenzonitrile;2-amino-4-naphthalen-2-ylbenzonitrile;2-amino-4-(3-nitrophenyl)benzonitrile;2-amino-4-pyridin-3-ylbenzonitrile;2-amino-4-thiophen-3-ylbenzonitrile;2-amino-4-[4-(trifluoromethyl)phenyl]benzonitrile;ethyl 4-(3-amino-4-cyanophenyl)benzoate?
The IUPAC name of 4-(3-amino-4-cyanophenyl)-N,N-diethylbenzamide;2-amino-4-(furan-3-yl)benzonitrile;2-amino-4-naphthalen-1-ylbenzonitrile;2-amino-4-naphthalen-2-ylbenzonitrile;2-amino-4-(3-nitrophenyl)benzonitrile;2-amino-4-pyridin-3-ylbenzonitrile;2-amino-4-thiophen-3-ylbenzonitrile;2-amino-4-[4-(trifluoromethyl)phenyl]benzonitrile;ethyl 4-(3-amino-4-cyanophenyl)benzoate (CID 173295797) is 4-(3-amino-4-cyanophenyl)-N,N-diethylbenzamide;2-amino-4-(furan-3-yl)benzonitrile;2-amino-4-naphthalen-1-ylbenzonitrile;2-amino-4-naphthalen-2-ylbenzonitrile;2-amino-4-(3-nitrophenyl)benzonitrile;2-amino-4-pyridin-3-ylbenzonitrile;2-amino-4-thiophen-3-ylbenzonitrile;2-amino-4-[4-(trifluoromethyl)phenyl]benzonitrile;ethyl 4-(3-amino-4-cyanophenyl)benzoate.
What is the SMILES notation for 4-(3-amino-4-cyanophenyl)-N,N-diethylbenzamide;2-amino-4-(furan-3-yl)benzonitrile;2-amino-4-naphthalen-1-ylbenzonitrile;2-amino-4-naphthalen-2-ylbenzonitrile;2-amino-4-(3-nitrophenyl)benzonitrile;2-amino-4-pyridin-3-ylbenzonitrile;2-amino-4-thiophen-3-ylbenzonitrile;2-amino-4-[4-(trifluoromethyl)phenyl]benzonitrile;ethyl 4-(3-amino-4-cyanophenyl)benzoate?
The canonical SMILES for 4-(3-amino-4-cyanophenyl)-N,N-diethylbenzamide;2-amino-4-(furan-3-yl)benzonitrile;2-amino-4-naphthalen-1-ylbenzonitrile;2-amino-4-naphthalen-2-ylbenzonitrile;2-amino-4-(3-nitrophenyl)benzonitrile;2-amino-4-pyridin-3-ylbenzonitrile;2-amino-4-thiophen-3-ylbenzonitrile;2-amino-4-[4-(trifluoromethyl)phenyl]benzonitrile;ethyl 4-(3-amino-4-cyanophenyl)benzoate is CCN(CC)C(=O)c1ccc(-c2ccc(C#N)c(N)c2)cc1.CCOC(=O)c1ccc(-c2ccc(C#N)c(N)c2)cc1.N#Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1N.N#Cc1ccc(-c2ccc3ccccc3c2)cc1N.N#Cc1ccc(-c2cccc([N+](=O)[O-])c2)cc1N.N#Cc1ccc(-c2cccc3ccccc23)cc1N.N#Cc1ccc(-c2cccnc2)cc1N.N#Cc1ccc(-c2ccoc2)cc1N.N#Cc1ccc(-c2ccsc2)cc1N.
What is the InChIKey of 4-(3-amino-4-cyanophenyl)-N,N-diethylbenzamide;2-amino-4-(furan-3-yl)benzonitrile;2-amino-4-naphthalen-1-ylbenzonitrile;2-amino-4-naphthalen-2-ylbenzonitrile;2-amino-4-(3-nitrophenyl)benzonitrile;2-amino-4-pyridin-3-ylbenzonitrile;2-amino-4-thiophen-3-ylbenzonitrile;2-amino-4-[4-(trifluoromethyl)phenyl]benzonitrile;ethyl 4-(3-amino-4-cyanophenyl)benzoate?
The InChIKey is JCLPVMXMNGNJQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O.2C17H12N2.C16H14N2O2.C14H9F3N2.C13H9N3O2.C12H9N3.C11H8N2O.C11H8N2S/c1-3-21(4-2)18(22)14-7-5-13(6-8-14)15-9-10-16(12-19)17(20)11-15;18-11-14-9-8-13(10-17(14)19)16-7-3-5-12-4-1-2-6-15(12)16;18-11-16-8-7-15(10-17(16)19)14-6-5-12-3-1-2-4-13(12)9-14;1-2-20-16(19)12-5-3-11(4-6-12)13-7-8-14(10-17)15(18)9-13;15-14(16,17)12-5-3-9(4-6-12)10-1-2-11(8-18)13(19)7-10;14-8-11-5-4-10(7-13(11)15)9-2-1-3-12(6-9)16(17)18;13-7-10-4-3-9(6-12(10)14)11-2-1-5-15-8-11;2*12-6-9-2-1-8(5-11(9)13)10-3-4-14-7-10/h5-11H,3-4,20H2,1-2H3;2*1-10H,19H2;3-9H,2,18H2,1H3;1-7H,19H2;1-7H,15H2;1-6,8H,14H2;2*1-5,7H,13H2.
What are the key properties of 4-(3-amino-4-cyanophenyl)-N,N-diethylbenzamide;2-amino-4-(furan-3-yl)benzonitrile;2-amino-4-naphthalen-1-ylbenzonitrile;2-amino-4-naphthalen-2-ylbenzonitrile;2-amino-4-(3-nitrophenyl)benzonitrile;2-amino-4-pyridin-3-ylbenzonitrile;2-amino-4-thiophen-3-ylbenzonitrile;2-amino-4-[4-(trifluoromethyl)phenyl]benzonitrile;ethyl 4-(3-amino-4-cyanophenyl)benzoate?
4-(3-amino-4-cyanophenyl)-N,N-diethylbenzamide;2-amino-4-(furan-3-yl)benzonitrile;2-amino-4-naphthalen-1-ylbenzonitrile;2-amino-4-naphthalen-2-ylbenzonitrile;2-amino-4-(3-nitrophenyl)benzonitrile;2-amino-4-pyridin-3-ylbenzonitrile;2-amino-4-thiophen-3-ylbenzonitrile;2-amino-4-[4-(trifluoromethyl)phenyl]benzonitrile;ethyl 4-(3-amino-4-cyanophenyl)benzoate has a molecular weight of 2129.42 g/mol, XLogP of 28.21, 15 rotatable bonds, 9 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-4-cyanophenyl)-N,N-diethylbenzamide;2-amino-4-(furan-3-yl)benzonitrile;2-amino-4-naphthalen-1-ylbenzonitrile;2-amino-4-naphthalen-2-ylbenzonitrile;2-amino-4-(3-nitrophenyl)benzonitrile;2-amino-4-pyridin-3-ylbenzonitrile;2-amino-4-thiophen-3-ylbenzonitrile;2-amino-4-[4-(trifluoromethyl)phenyl]benzonitrile;ethyl 4-(3-amino-4-cyanophenyl)benzoate is sourced from PubChem (CID 173295797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).