N,N-dimethyl-3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide

C18H17N3O4 — CID 17231938

IUPACN,N-dimethyl-3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide
SMILESCN(C)C(=O)c1cccc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C18H17N3O4/c1-20(2)18(23)14-6-4-7-15(12-14)19-17(22)10-9-13-5-3-8-16(11-13)21(24)25/h3-12H,1-2H3,(H,19,22)/b10-9+
InChIKeyMKVBQKNUUKOCDR-MDZDMXLPSA-N
MW339.35 g/mol
LogP2.95
Rot. Bonds5

About N,N-dimethyl-3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide

N,N-dimethyl-3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide (PubChem CID 17231938) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is N,N-dimethyl-3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide.

Molecular Properties

Compound NameN,N-dimethyl-3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide
PubChem CID17231938
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC NameN,N-dimethyl-3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide
SMILESCN(C)C(=O)c1cccc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C18H17N3O4/c1-20(2)18(23)14-6-4-7-15(12-14)19-17(22)10-9-13-5-3-8-16(11-13)21(24)25/h3-12H,1-2H3,(H,19,22)/b10-9+
InChIKeyMKVBQKNUUKOCDR-MDZDMXLPSA-N
XLogP2.95
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

3-[3-(3-nitrophenyl)prop-2-enoylamino]benzoic acid
CID 54024804
N,N-dimethyl-3-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]benzamide
CID 33159074
3-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]-N,N-dimethylbenzamide
CID 32852031
N-(3-chlorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 677889
3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-N-(1,2,4-triazol-4-yl)benzamide
CID 21369524
N-(3-ethylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 844866
(E)-3-(3-nitrophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 5374478
[3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]phenyl] acetate
CID 17341743
3-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-N,N-dimethylbenzamide
CID 29331413
(E)-N-(4-anilinophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 6266202
(E)-3-(3-nitrophenyl)-N-[4-(phenylcarbamoylamino)phenyl]prop-2-enamide
CID 18284824
3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-N,N-dipropylbenzamide
CID 26162561

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide?
The IUPAC name of N,N-dimethyl-3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide (CID 17231938) is N,N-dimethyl-3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide.
What is the SMILES notation for N,N-dimethyl-3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide?
The canonical SMILES for N,N-dimethyl-3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide is CN(C)C(=O)c1cccc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of N,N-dimethyl-3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide?
The InChIKey is MKVBQKNUUKOCDR-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-20(2)18(23)14-6-4-7-15(12-14)19-17(22)10-9-13-5-3-8-16(11-13)21(24)25/h3-12H,1-2H3,(H,19,22)/b10-9+.
What are the key properties of N,N-dimethyl-3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide?
N,N-dimethyl-3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide has a molecular weight of 339.35 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide is sourced from PubChem (CID 17231938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).