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

C19H19N3O4 — CID 8964734

IUPACN-methyl-4-[[methyl-[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide
SMILESCNC(=O)c1ccc(CN(C)C(=O)/C=C/c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H19N3O4/c1-20-19(24)16-9-7-14(8-10-16)13-21(2)18(23)12-11-15-5-3-4-6-17(15)22(25)26/h3-12H,13H2,1-2H3,(H,20,24)/b12-11+
InChIKeyKCVDUYNCGIUCIQ-VAWYXSNFSA-N
MW353.38 g/mol
LogP2.63
Rot. Bonds6

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

N-methyl-4-[[methyl-[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide (PubChem CID 8964734) has the molecular formula C19H19N3O4 and a molecular weight of 353.38 g/mol. Its IUPAC name is N-methyl-4-[[methyl-[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-methyl-4-[[methyl-[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide
PubChem CID8964734
Molecular FormulaC19H19N3O4
Molecular Weight353.38 g/mol
Exact Mass353.14
IUPAC NameN-methyl-4-[[methyl-[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide
SMILESCNC(=O)c1ccc(CN(C)C(=O)/C=C/c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H19N3O4/c1-20-19(24)16-9-7-14(8-10-16)13-21(2)18(23)12-11-15-5-3-4-6-17(15)22(25)26/h3-12H,13H2,1-2H3,(H,20,24)/b12-11+
InChIKeyKCVDUYNCGIUCIQ-VAWYXSNFSA-N
XLogP2.63
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 52.63
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-[(4-fluorophenyl)methyl]-N-methyl-3-(2-nitrophenyl)prop-2-enamide
CID 76856856
4-[[[(E)-3-(2-bromophenyl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide
CID 8967218
(E)-N-[(4-methoxyphenyl)methyl]-N-methyl-3-(2-nitrophenyl)prop-2-enamide
CID 39972247
(E)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-3-(2-nitrophenyl)prop-2-enamide
CID 31843222
N-methyl-4-[[methyl-(2-nitrophenyl)sulfonylamino]methyl]benzamide
CID 26541999
(E)-N-[(2,4-dichlorophenyl)methyl]-N-methyl-3-(2-nitrophenyl)prop-2-enamide
CID 9417737
4-[[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide
CID 8966677
N-(1H-imidazol-2-ylmethyl)-N-methyl-3-(2-nitrophenyl)prop-2-enamide
CID 77013487
N-methyl-4-[[methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]benzamide
CID 8966054
N,3-dimethyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-nitrobenzamide
CID 8964575
4-[[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide
CID 8967943
4-[[[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide
CID 8966120

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[[methyl-[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide?
The IUPAC name of N-methyl-4-[[methyl-[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide (CID 8964734) is N-methyl-4-[[methyl-[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide.
What is the SMILES notation for N-methyl-4-[[methyl-[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide?
The canonical SMILES for N-methyl-4-[[methyl-[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide is CNC(=O)c1ccc(CN(C)C(=O)/C=C/c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of N-methyl-4-[[methyl-[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide?
The InChIKey is KCVDUYNCGIUCIQ-VAWYXSNFSA-N. The full InChI is InChI=1S/C19H19N3O4/c1-20-19(24)16-9-7-14(8-10-16)13-21(2)18(23)12-11-15-5-3-4-6-17(15)22(25)26/h3-12H,13H2,1-2H3,(H,20,24)/b12-11+.
What are the key properties of N-methyl-4-[[methyl-[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide?
N-methyl-4-[[methyl-[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide has a molecular weight of 353.38 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[[methyl-[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide is sourced from PubChem (CID 8964734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).