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

C18H17N3O4 — CID 134007409

IUPACN-methyl-4-[[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide
SMILESCNC(=O)c1ccc(CNC(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H17N3O4/c1-19-18(23)15-8-5-14(6-9-15)12-20-17(22)10-7-13-3-2-4-16(11-13)21(24)25/h2-11H,12H2,1H3,(H,19,23)(H,20,22)/b10-7+
InChIKeyTWHUUKHFZGDGNQ-JXMROGBWSA-N
MW339.35 g/mol
LogP2.28
Rot. Bonds6

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

N-methyl-4-[[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide (PubChem CID 134007409) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is N-methyl-4-[[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-methyl-4-[[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide
PubChem CID134007409
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC NameN-methyl-4-[[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide
SMILESCNC(=O)c1ccc(CNC(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H17N3O4/c1-19-18(23)15-8-5-14(6-9-15)12-20-17(22)10-7-13-3-2-4-16(11-13)21(24)25/h2-11H,12H2,1H3,(H,19,23)(H,20,22)/b10-7+
InChIKeyTWHUUKHFZGDGNQ-JXMROGBWSA-N
XLogP2.28
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 52.28
H-Bond Donors ≤ 52
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

(E)-3-(3-nitrophenyl)-N-prop-2-ynylprop-2-enamide
CID 27896773
methyl 2-[3-(3-nitrophenyl)prop-2-enoylamino]acetate
CID 5060069
(E)-3-(3-nitrophenyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 43008648
(E)-3-(3-nitrophenyl)-N-[(2,4,5-trimethoxyphenyl)methyl]prop-2-enamide
CID 7583236
methyl 4-[[[2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]oxyacetyl]amino]methyl]benzoate
CID 7812348
(Z)-N-[2-(4-fluorophenyl)ethyl]-3-(3-nitrophenyl)prop-2-enamide
CID 2287879
(E)-3-(3-nitrophenyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]prop-2-enamide
CID 26594345
(Z)-N-dodecyl-3-(3-nitrophenyl)prop-2-enamide
CID 22301701
(E)-N-(4-hydroxy-2,2-dimethylbutyl)-3-(3-nitrophenyl)prop-2-enamide
CID 103772913
(E)-3-(3-nitrophenyl)-N-pent-3-ynylprop-2-enamide
CID 115979788
(E)-N-(2-tert-butylsulfanylethyl)-3-(3-nitrophenyl)prop-2-enamide
CID 2283739
(E)-N-[(3-bromothiophen-2-yl)methyl]-3-(3-nitrophenyl)prop-2-enamide
CID 78985779

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide?
The IUPAC name of N-methyl-4-[[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide (CID 134007409) is N-methyl-4-[[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide.
What is the SMILES notation for N-methyl-4-[[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide?
The canonical SMILES for N-methyl-4-[[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide is CNC(=O)c1ccc(CNC(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-methyl-4-[[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide?
The InChIKey is TWHUUKHFZGDGNQ-JXMROGBWSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-19-18(23)15-8-5-14(6-9-15)12-20-17(22)10-7-13-3-2-4-16(11-13)21(24)25/h2-11H,12H2,1H3,(H,19,23)(H,20,22)/b10-7+.
What are the key properties of N-methyl-4-[[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide?
N-methyl-4-[[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide has a molecular weight of 339.35 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide is sourced from PubChem (CID 134007409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).