N-[(Z)-3-(cyclohexylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide

C22H23N3O4 — CID 6519450

IUPACN-[(Z)-3-(cyclohexylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(NC1CCCCC1)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1
InChIInChI=1S/C22H23N3O4/c26-21(17-9-3-1-4-10-17)24-20(22(27)23-18-11-5-2-6-12-18)15-16-8-7-13-19(14-16)25(28)29/h1,3-4,7-10,13-15,18H,2,5-6,11-12H2,(H,23,27)(H,24,26)/b20-15-
InChIKeyJZBQHOMGPIZNJN-HKWRFOASSA-N
MW393.44 g/mol
LogP3.81
Rot. Bonds6

About N-[(Z)-3-(cyclohexylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-(cyclohexylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 6519450) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is N-[(Z)-3-(cyclohexylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-(cyclohexylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID6519450
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC NameN-[(Z)-3-(cyclohexylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(NC1CCCCC1)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1
InChIInChI=1S/C22H23N3O4/c26-21(17-9-3-1-4-10-17)24-20(22(27)23-18-11-5-2-6-12-18)15-16-8-7-13-19(14-16)25(28)29/h1,3-4,7-10,13-15,18H,2,5-6,11-12H2,(H,23,27)(H,24,26)/b20-15-
InChIKeyJZBQHOMGPIZNJN-HKWRFOASSA-N
XLogP3.81
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.81
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

N-[3-(cyclohexylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 1375811
2-[[(Z)-2-benzamido-3-(3-nitrophenyl)prop-2-enoyl]amino]propanoic acid
CID 21158706
N-[(Z)-3-(cyclohexylamino)-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide
CID 69145616
(2R)-2-[[(E)-2-benzamido-3-(3-nitrophenyl)prop-2-enoyl]amino]propanoate
CID 7241531
N-[(Z)-3-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 26368034
N-[(E)-3-(2-methoxyethylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 6152917
2-[[(Z)-2-benzamido-3-(3-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 20834567
N-[(2Z,4Z)-1-(cyclohexylamino)-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide
CID 2232702
1-N,4-N-bis[(E)-1-(3-nitrophenyl)-3-oxo-3-(propylamino)prop-1-en-2-yl]benzene-1,4-dicarboxamide
CID 175665284
N-[3-(benzylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-bromobenzamide
CID 1330234
2-acetamido-N-cycloheptyl-3-phenylprop-2-enamide
CID 3677645
4-methyl-N-[(Z)-1-(3-nitrophenyl)-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]prop-1-en-2-yl]benzamide
CID 7909608

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-(cyclohexylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-(cyclohexylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 6519450) is N-[(Z)-3-(cyclohexylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-(cyclohexylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-(cyclohexylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is O=C(NC1CCCCC1)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1.
What is the InChIKey of N-[(Z)-3-(cyclohexylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is JZBQHOMGPIZNJN-HKWRFOASSA-N. The full InChI is InChI=1S/C22H23N3O4/c26-21(17-9-3-1-4-10-17)24-20(22(27)23-18-11-5-2-6-12-18)15-16-8-7-13-19(14-16)25(28)29/h1,3-4,7-10,13-15,18H,2,5-6,11-12H2,(H,23,27)(H,24,26)/b20-15-.
What are the key properties of N-[(Z)-3-(cyclohexylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-3-(cyclohexylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 393.44 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-(cyclohexylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 6519450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).