N-[3-(cyclohexylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide

C23H25N3O4 — CID 1375811

IUPACN-[3-(cyclohexylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(=Cc2cccc([N+](=O)[O-])c2)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C23H25N3O4/c1-16-10-12-18(13-11-16)22(27)25-21(23(28)24-19-7-3-2-4-8-19)15-17-6-5-9-20(14-17)26(29)30/h5-6,9-15,19H,2-4,7-8H2,1H3,(H,24,28)(H,25,27)
InChIKeyDYIRRXXCXBLIRR-UHFFFAOYSA-N
MW407.47 g/mol
LogP4.12
Rot. Bonds6

About N-[3-(cyclohexylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide

N-[3-(cyclohexylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide (PubChem CID 1375811) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is N-[3-(cyclohexylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[3-(cyclohexylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
PubChem CID1375811
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC NameN-[3-(cyclohexylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(=Cc2cccc([N+](=O)[O-])c2)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C23H25N3O4/c1-16-10-12-18(13-11-16)22(27)25-21(23(28)24-19-7-3-2-4-8-19)15-17-6-5-9-20(14-17)26(29)30/h5-6,9-15,19H,2-4,7-8H2,1H3,(H,24,28)(H,25,27)
InChIKeyDYIRRXXCXBLIRR-UHFFFAOYSA-N
XLogP4.12
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 54.12
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-[(Z)-3-(cyclohexylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 6519450
4-methyl-N-[(Z)-1-(3-nitrophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide
CID 2063516
4-methyl-N-[(Z)-1-(3-nitrophenyl)-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]prop-1-en-2-yl]benzamide
CID 7909608
4-methyl-N-[3-(2-methylpropylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 3871088
N-[(E)-3-(4-bromoanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 2274339
N-[3-(cyclohexylamino)-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 1100500
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-[(Z)-3-(cyclohexylamino)-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide
CID 69145616
N-[(2E)-1-(cyclohexylamino)-1-oxo-5-phenylpenta-2,4-dien-2-yl]-4-methylbenzamide
CID 7033189
N-[(2E,4E)-1-(cyclohexylamino)-1-oxo-5-phenylpenta-2,4-dien-2-yl]-4-methylbenzamide
CID 2302595
(2R)-2-[[(E)-2-[(4-methylbenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoate
CID 2187302
4-methoxy-N-[(Z)-3-(methylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2891522

Frequently Asked Questions

What is the IUPAC name of N-[3-(cyclohexylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide?
The IUPAC name of N-[3-(cyclohexylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide (CID 1375811) is N-[3-(cyclohexylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide.
What is the SMILES notation for N-[3-(cyclohexylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide?
The canonical SMILES for N-[3-(cyclohexylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide is Cc1ccc(C(=O)NC(=Cc2cccc([N+](=O)[O-])c2)C(=O)NC2CCCCC2)cc1.
What is the InChIKey of N-[3-(cyclohexylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide?
The InChIKey is DYIRRXXCXBLIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-16-10-12-18(13-11-16)22(27)25-21(23(28)24-19-7-3-2-4-8-19)15-17-6-5-9-20(14-17)26(29)30/h5-6,9-15,19H,2-4,7-8H2,1H3,(H,24,28)(H,25,27).
What are the key properties of N-[3-(cyclohexylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide?
N-[3-(cyclohexylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide has a molecular weight of 407.47 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(cyclohexylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide is sourced from PubChem (CID 1375811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).