N-benzyl-N-methyl-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzamide

C24H21N3O4 — CID 17312053

IUPACN-benzyl-N-methyl-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzamide
SMILESCN(Cc1ccccc1)C(=O)c1ccccc1NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H21N3O4/c1-26(17-19-7-3-2-4-8-19)24(29)21-9-5-6-10-22(21)25-23(28)16-13-18-11-14-20(15-12-18)27(30)31/h2-16H,17H2,1H3,(H,25,28)/b16-13+
InChIKeyRAGLWMONTKBEGM-DTQAZKPQSA-N
MW415.45 g/mol
LogP4.52
Rot. Bonds7

About N-benzyl-N-methyl-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzamide

N-benzyl-N-methyl-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzamide (PubChem CID 17312053) has the molecular formula C24H21N3O4 and a molecular weight of 415.45 g/mol. Its IUPAC name is N-benzyl-N-methyl-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzamide.

Molecular Properties

Compound NameN-benzyl-N-methyl-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzamide
PubChem CID17312053
Molecular FormulaC24H21N3O4
Molecular Weight415.45 g/mol
Exact Mass415.15
IUPAC NameN-benzyl-N-methyl-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzamide
SMILESCN(Cc1ccccc1)C(=O)c1ccccc1NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H21N3O4/c1-26(17-19-7-3-2-4-8-19)24(29)21-9-5-6-10-22(21)25-23(28)16-13-18-11-14-20(15-12-18)27(30)31/h2-16H,17H2,1H3,(H,25,28)/b16-13+
InChIKeyRAGLWMONTKBEGM-DTQAZKPQSA-N
XLogP4.52
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 54.52
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

N-benzyl-N-methyl-2-[3-(4-methylphenyl)prop-2-enoylamino]benzamide
CID 4937429
N-benzyl-2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-N-methylbenzamide
CID 6234287
N-(2-methylpropyl)-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzamide
CID 37003737
N-benzyl-N-methyl-2-[2-(4-nitrophenoxy)propanoylamino]benzamide
CID 4951315
N-benzyl-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-methylbenzamide
CID 6234295
N-[(2R)-butan-2-yl]-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzamide
CID 26253532
N-ethyl-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]-N-phenylbenzamide
CID 17186906
N-(2-iodophenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 4591037
methyl 2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]benzoate
CID 17187188
3-(4-nitrophenyl)-N-[3-[3-(4-nitrophenyl)prop-2-enoylamino]naphthalen-2-yl]prop-2-enamide
CID 3974611
(E)-N-benzyl-N-[[4-(dimethylamino)phenyl]methyl]-3-(4-nitrophenyl)prop-2-enamide
CID 42706267
(Z)-N-(4-nitrophenyl)-3-phenylprop-2-enamide
CID 92909984

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-methyl-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzamide?
The IUPAC name of N-benzyl-N-methyl-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzamide (CID 17312053) is N-benzyl-N-methyl-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzamide.
What is the SMILES notation for N-benzyl-N-methyl-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzamide?
The canonical SMILES for N-benzyl-N-methyl-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzamide is CN(Cc1ccccc1)C(=O)c1ccccc1NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-benzyl-N-methyl-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzamide?
The InChIKey is RAGLWMONTKBEGM-DTQAZKPQSA-N. The full InChI is InChI=1S/C24H21N3O4/c1-26(17-19-7-3-2-4-8-19)24(29)21-9-5-6-10-22(21)25-23(28)16-13-18-11-14-20(15-12-18)27(30)31/h2-16H,17H2,1H3,(H,25,28)/b16-13+.
What are the key properties of N-benzyl-N-methyl-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzamide?
N-benzyl-N-methyl-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzamide has a molecular weight of 415.45 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-methyl-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzamide is sourced from PubChem (CID 17312053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).