(E)-N-[(4-methoxyphenyl)methyl]-N-methyl-3-(2-nitrophenyl)prop-2-enamide

C18H18N2O4 — CID 39972247

IUPAC(E)-N-[(4-methoxyphenyl)methyl]-N-methyl-3-(2-nitrophenyl)prop-2-enamide
SMILESCOc1ccc(CN(C)C(=O)/C=C/c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H18N2O4/c1-19(13-14-7-10-16(24-2)11-8-14)18(21)12-9-15-5-3-4-6-17(15)20(22)23/h3-12H,13H2,1-2H3/b12-9+
InChIKeyFBQLIXMDHBKPHX-FMIVXFBMSA-N
MW326.35 g/mol
LogP3.28
Rot. Bonds6

About (E)-N-[(4-methoxyphenyl)methyl]-N-methyl-3-(2-nitrophenyl)prop-2-enamide

(E)-N-[(4-methoxyphenyl)methyl]-N-methyl-3-(2-nitrophenyl)prop-2-enamide (PubChem CID 39972247) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is (E)-N-[(4-methoxyphenyl)methyl]-N-methyl-3-(2-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(4-methoxyphenyl)methyl]-N-methyl-3-(2-nitrophenyl)prop-2-enamide
PubChem CID39972247
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Name(E)-N-[(4-methoxyphenyl)methyl]-N-methyl-3-(2-nitrophenyl)prop-2-enamide
SMILESCOc1ccc(CN(C)C(=O)/C=C/c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H18N2O4/c1-19(13-14-7-10-16(24-2)11-8-14)18(21)12-9-15-5-3-4-6-17(15)20(22)23/h3-12H,13H2,1-2H3/b12-9+
InChIKeyFBQLIXMDHBKPHX-FMIVXFBMSA-N
XLogP3.28
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 53.28
H-Bond Donors ≤ 50
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
N-methyl-4-[[methyl-[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide
CID 8964734
(4-methoxyphenyl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate
CID 16961147
(E)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-3-(2-nitrophenyl)prop-2-enamide
CID 31843222
(E)-3-(2,3-dichlorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methylprop-2-enamide
CID 39972101
(E)-N-[(6-methoxynaphthalen-2-yl)methyl]-3-(2-methoxyphenyl)-N-methylprop-2-enamide
CID 9482673
N,N-dimethoxy-3-(2-nitrophenyl)prop-2-enamide
CID 90423542
1-[(4-methoxyphenyl)methyl]-1-methyl-3-(2-nitrophenyl)urea
CID 17408467
(E)-N-[(2,4-dichlorophenyl)methyl]-N-methyl-3-(2-nitrophenyl)prop-2-enamide
CID 9417737
N-(1H-imidazol-2-ylmethyl)-N-methyl-3-(2-nitrophenyl)prop-2-enamide
CID 77013487
(E)-N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-3-(2-nitrophenyl)prop-2-enamide
CID 33078421
(E)-N-[[4-(difluoromethoxy)phenyl]methyl]-3-(2-methoxyphenyl)-N-methylprop-2-enamide
CID 134059120

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(4-methoxyphenyl)methyl]-N-methyl-3-(2-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(4-methoxyphenyl)methyl]-N-methyl-3-(2-nitrophenyl)prop-2-enamide (CID 39972247) is (E)-N-[(4-methoxyphenyl)methyl]-N-methyl-3-(2-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(4-methoxyphenyl)methyl]-N-methyl-3-(2-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(4-methoxyphenyl)methyl]-N-methyl-3-(2-nitrophenyl)prop-2-enamide is COc1ccc(CN(C)C(=O)/C=C/c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of (E)-N-[(4-methoxyphenyl)methyl]-N-methyl-3-(2-nitrophenyl)prop-2-enamide?
The InChIKey is FBQLIXMDHBKPHX-FMIVXFBMSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-19(13-14-7-10-16(24-2)11-8-14)18(21)12-9-15-5-3-4-6-17(15)20(22)23/h3-12H,13H2,1-2H3/b12-9+.
What are the key properties of (E)-N-[(4-methoxyphenyl)methyl]-N-methyl-3-(2-nitrophenyl)prop-2-enamide?
(E)-N-[(4-methoxyphenyl)methyl]-N-methyl-3-(2-nitrophenyl)prop-2-enamide has a molecular weight of 326.35 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(4-methoxyphenyl)methyl]-N-methyl-3-(2-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 39972247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).