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

C23H23N3O4 — CID 34178930

IUPACN-cyclopropyl-4-[[cyclopropyl-[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide
SMILESO=C(NC1CC1)c1ccc(CN(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)C2CC2)cc1
InChIInChI=1S/C23H23N3O4/c27-22(14-5-16-3-10-21(11-4-16)26(29)30)25(20-12-13-20)15-17-1-6-18(7-2-17)23(28)24-19-8-9-19/h1-7,10-11,14,19-20H,8-9,12-13,15H2,(H,24,28)/b14-5+
InChIKeyGDFAYIKPVBFDMK-LHHJGKSTSA-N
MW405.45 g/mol
LogP3.69
Rot. Bonds8

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

N-cyclopropyl-4-[[cyclopropyl-[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide (PubChem CID 34178930) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is N-cyclopropyl-4-[[cyclopropyl-[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[[cyclopropyl-[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide
PubChem CID34178930
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC NameN-cyclopropyl-4-[[cyclopropyl-[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide
SMILESO=C(NC1CC1)c1ccc(CN(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)C2CC2)cc1
InChIInChI=1S/C23H23N3O4/c27-22(14-5-16-3-10-21(11-4-16)26(29)30)25(20-12-13-20)15-17-1-6-18(7-2-17)23(28)24-19-8-9-19/h1-7,10-11,14,19-20H,8-9,12-13,15H2,(H,24,28)/b14-5+
InChIKeyGDFAYIKPVBFDMK-LHHJGKSTSA-N
XLogP3.69
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 53.69
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-cyclopropyl-4-[[cyclopropyl-[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]methyl]benzamide
CID 34179282
N-cyclopropyl-4-[[cyclopropyl-[2-(4-nitrophenyl)ethylsulfonyl]amino]methyl]benzamide
CID 75384695
(E)-N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]-3-(4-nitrophenyl)prop-2-enamide
CID 18817920
N-cyclopropyl-4-[[cyclopropyl-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]methyl]benzamide
CID 34179087
4-[[[(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]-cyclopropylamino]methyl]-N-cyclopropylbenzamide
CID 34179073
N-cyclopropyl-4-[(E)-3-[[4-(dimethylamino)phenyl]methyl-methylamino]-3-oxoprop-1-enyl]benzamide
CID 35746002
4-[[[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]-cyclopropylamino]methyl]-N-cyclopropylbenzamide
CID 34179349
N-cyclopropyl-4-[[cyclopropyl-[2-(2-nitrophenyl)acetyl]amino]methyl]benzamide
CID 33342098
N-cyclopropyl-4-[[furan-2-ylmethyl-[(4-nitrophenyl)methyl]amino]methyl]benzamide
CID 33216162
N-cyclododecyl-4-nitrobenzamide
CID 19168070
N-cyclopropyl-4-[(E)-3-[(4-ethoxyphenyl)methyl-methylamino]-3-oxoprop-1-enyl]benzamide
CID 134048504
N-cyclopropyl-4-[(E)-3-[methoxy(methyl)amino]-3-oxoprop-1-enyl]benzamide
CID 31829368

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[[cyclopropyl-[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide?
The IUPAC name of N-cyclopropyl-4-[[cyclopropyl-[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide (CID 34178930) is N-cyclopropyl-4-[[cyclopropyl-[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide.
What is the SMILES notation for N-cyclopropyl-4-[[cyclopropyl-[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide?
The canonical SMILES for N-cyclopropyl-4-[[cyclopropyl-[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide is O=C(NC1CC1)c1ccc(CN(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)C2CC2)cc1.
What is the InChIKey of N-cyclopropyl-4-[[cyclopropyl-[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide?
The InChIKey is GDFAYIKPVBFDMK-LHHJGKSTSA-N. The full InChI is InChI=1S/C23H23N3O4/c27-22(14-5-16-3-10-21(11-4-16)26(29)30)25(20-12-13-20)15-17-1-6-18(7-2-17)23(28)24-19-8-9-19/h1-7,10-11,14,19-20H,8-9,12-13,15H2,(H,24,28)/b14-5+.
What are the key properties of N-cyclopropyl-4-[[cyclopropyl-[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide?
N-cyclopropyl-4-[[cyclopropyl-[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide has a molecular weight of 405.45 g/mol, XLogP of 3.69, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[[cyclopropyl-[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide is sourced from PubChem (CID 34178930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).