(E)-N-(3-methyl-4-pyrrolidin-1-ylphenyl)-3-(3-nitrophenyl)prop-2-enamide

C20H21N3O3 — CID 27898811

IUPAC(E)-N-(3-methyl-4-pyrrolidin-1-ylphenyl)-3-(3-nitrophenyl)prop-2-enamide
SMILESCc1cc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)ccc1N1CCCC1
InChIInChI=1S/C20H21N3O3/c1-15-13-17(8-9-19(15)22-11-2-3-12-22)21-20(24)10-7-16-5-4-6-18(14-16)23(25)26/h4-10,13-14H,2-3,11-12H2,1H3,(H,21,24)/b10-7+
InChIKeyYCCDTUNOKKWXBY-JXMROGBWSA-N
MW351.41 g/mol
LogP4.16
Rot. Bonds5

About (E)-N-(3-methyl-4-pyrrolidin-1-ylphenyl)-3-(3-nitrophenyl)prop-2-enamide

(E)-N-(3-methyl-4-pyrrolidin-1-ylphenyl)-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 27898811) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is (E)-N-(3-methyl-4-pyrrolidin-1-ylphenyl)-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(3-methyl-4-pyrrolidin-1-ylphenyl)-3-(3-nitrophenyl)prop-2-enamide
PubChem CID27898811
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name(E)-N-(3-methyl-4-pyrrolidin-1-ylphenyl)-3-(3-nitrophenyl)prop-2-enamide
SMILESCc1cc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)ccc1N1CCCC1
InChIInChI=1S/C20H21N3O3/c1-15-13-17(8-9-19(15)22-11-2-3-12-22)21-20(24)10-7-16-5-4-6-18(14-16)23(25)26/h4-10,13-14H,2-3,11-12H2,1H3,(H,21,24)/b10-7+
InChIKeyYCCDTUNOKKWXBY-JXMROGBWSA-N
XLogP4.16
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(3-bromo-4-morpholin-4-ylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 17220767
(E)-N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 55835014
N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-3-(3-nitrophenyl)prop-2-enamide
CID 3943444
(E)-3-(3-nitrophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 5374478
N-(3-chloro-2-pyrrolidin-1-ylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 3962327
3-[3-(3-nitrophenyl)prop-2-enoylamino]benzoic acid
CID 54024804
(Z)-N-(4-fluorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 2165621
N-(4-chlorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 692314
(E)-3-(3-nitrophenyl)-N-[4-(propan-2-ylcarbamoylamino)phenyl]prop-2-enamide
CID 38175952
N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide
CID 5041897
(E)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 26712426
N-(2-hydroxy-4,5-dimethylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 3713167

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-methyl-4-pyrrolidin-1-ylphenyl)-3-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-(3-methyl-4-pyrrolidin-1-ylphenyl)-3-(3-nitrophenyl)prop-2-enamide (CID 27898811) is (E)-N-(3-methyl-4-pyrrolidin-1-ylphenyl)-3-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(3-methyl-4-pyrrolidin-1-ylphenyl)-3-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(3-methyl-4-pyrrolidin-1-ylphenyl)-3-(3-nitrophenyl)prop-2-enamide is Cc1cc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)ccc1N1CCCC1.
What is the InChIKey of (E)-N-(3-methyl-4-pyrrolidin-1-ylphenyl)-3-(3-nitrophenyl)prop-2-enamide?
The InChIKey is YCCDTUNOKKWXBY-JXMROGBWSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-15-13-17(8-9-19(15)22-11-2-3-12-22)21-20(24)10-7-16-5-4-6-18(14-16)23(25)26/h4-10,13-14H,2-3,11-12H2,1H3,(H,21,24)/b10-7+.
What are the key properties of (E)-N-(3-methyl-4-pyrrolidin-1-ylphenyl)-3-(3-nitrophenyl)prop-2-enamide?
(E)-N-(3-methyl-4-pyrrolidin-1-ylphenyl)-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 351.41 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-methyl-4-pyrrolidin-1-ylphenyl)-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 27898811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).