N-methylidene-N'-[(E)-2-methyl-3-[(3-oxo-5-phenylcyclohexen-1-yl)amino]prop-1-enyl]benzenecarboximidamide

C24H25N3O — CID 130377757

IUPACN-methylidene-N'-[(E)-2-methyl-3-[(3-oxo-5-phenylcyclohexen-1-yl)amino]prop-1-enyl]benzenecarboximidamide
SMILESC=N/C(=N\C=C(/C)CNC1=CC(=O)CC(c2ccccc2)C1)c1ccccc1
InChIInChI=1S/C24H25N3O/c1-18(17-27-24(25-2)20-11-7-4-8-12-20)16-26-22-13-21(14-23(28)15-22)19-9-5-3-6-10-19/h3-12,15,17,21,26H,2,13-14,16H2,1H3/b18-17+,27-24-
InChIKeyQYSRJDGVXNANHQ-SHCPMANISA-N
MW371.48 g/mol
LogP4.66
Rot. Bonds6

About N-methylidene-N'-[(E)-2-methyl-3-[(3-oxo-5-phenylcyclohexen-1-yl)amino]prop-1-enyl]benzenecarboximidamide

N-methylidene-N'-[(E)-2-methyl-3-[(3-oxo-5-phenylcyclohexen-1-yl)amino]prop-1-enyl]benzenecarboximidamide (PubChem CID 130377757) has the molecular formula C24H25N3O and a molecular weight of 371.48 g/mol. Its IUPAC name is N-methylidene-N'-[(E)-2-methyl-3-[(3-oxo-5-phenylcyclohexen-1-yl)amino]prop-1-enyl]benzenecarboximidamide.

Molecular Properties

Compound NameN-methylidene-N'-[(E)-2-methyl-3-[(3-oxo-5-phenylcyclohexen-1-yl)amino]prop-1-enyl]benzenecarboximidamide
PubChem CID130377757
Molecular FormulaC24H25N3O
Molecular Weight371.48 g/mol
Exact Mass371.20
IUPAC NameN-methylidene-N'-[(E)-2-methyl-3-[(3-oxo-5-phenylcyclohexen-1-yl)amino]prop-1-enyl]benzenecarboximidamide
SMILESC=N/C(=N\C=C(/C)CNC1=CC(=O)CC(c2ccccc2)C1)c1ccccc1
InChIInChI=1S/C24H25N3O/c1-18(17-27-24(25-2)20-11-7-4-8-12-20)16-26-22-13-21(14-23(28)15-22)19-9-5-3-6-10-19/h3-12,15,17,21,26H,2,13-14,16H2,1H3/b18-17+,27-24-
InChIKeyQYSRJDGVXNANHQ-SHCPMANISA-N
XLogP4.66
TPSA53.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-methylidene-N'-[(E)-2-methyl-3-[(3-oxo-5-phenylcyclohexen-1-yl)amino]prop-1-enyl]benzenecarboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5R)-3-[6-[[(5S)-3-oxo-5-phenylcyclohexen-1-yl]amino]hexylamino]-5-phenylcyclohex-2-en-1-one
CID 99641197
3-(2-aminopropylamino)-5-phenylcyclohex-2-en-1-one
CID 23825460
(5S)-3-(4-acetylanilino)-5-phenylcyclohex-2-en-1-one
CID 40511472
N'-[(5R)-3-oxo-5-phenylcyclohexen-1-yl]benzohydrazide
CID 1274909
5-phenyl-3-(pyridin-4-ylmethylamino)cyclohex-2-en-1-one
CID 2884499
tert-butyl N-[[(5R)-3-oxo-5-phenylcyclohexen-1-yl]amino]carbamate
CID 878364
(5S)-3-[(4-methylpiperazin-1-yl)amino]-5-phenylcyclohex-2-en-1-one
CID 7279343
3-[(4-cyclopentyloxy-3-methoxyphenyl)methylamino]-5-phenylcyclohex-2-en-1-one
CID 130377738
(5R)-3-(2-ethoxyanilino)-5-phenylcyclohex-2-en-1-one
CID 869711
(5R)-3-[(4-methylpiperazin-4-ium-1-yl)amino]-5-phenylcyclohex-2-en-1-one
CID 7279340
methyl 2-[(5S)-3-oxo-5-phenylcyclohexen-1-yl]acetate
CID 129404051
3-(4-hydroxyphenyl)-5-phenylcyclohex-2-en-1-one
CID 13109896

Frequently Asked Questions

What is the IUPAC name of N-methylidene-N'-[(E)-2-methyl-3-[(3-oxo-5-phenylcyclohexen-1-yl)amino]prop-1-enyl]benzenecarboximidamide?
The IUPAC name of N-methylidene-N'-[(E)-2-methyl-3-[(3-oxo-5-phenylcyclohexen-1-yl)amino]prop-1-enyl]benzenecarboximidamide (CID 130377757) is N-methylidene-N'-[(E)-2-methyl-3-[(3-oxo-5-phenylcyclohexen-1-yl)amino]prop-1-enyl]benzenecarboximidamide.
What is the SMILES notation for N-methylidene-N'-[(E)-2-methyl-3-[(3-oxo-5-phenylcyclohexen-1-yl)amino]prop-1-enyl]benzenecarboximidamide?
The canonical SMILES for N-methylidene-N'-[(E)-2-methyl-3-[(3-oxo-5-phenylcyclohexen-1-yl)amino]prop-1-enyl]benzenecarboximidamide is C=N/C(=N\C=C(/C)CNC1=CC(=O)CC(c2ccccc2)C1)c1ccccc1.
What is the InChIKey of N-methylidene-N'-[(E)-2-methyl-3-[(3-oxo-5-phenylcyclohexen-1-yl)amino]prop-1-enyl]benzenecarboximidamide?
The InChIKey is QYSRJDGVXNANHQ-SHCPMANISA-N. The full InChI is InChI=1S/C24H25N3O/c1-18(17-27-24(25-2)20-11-7-4-8-12-20)16-26-22-13-21(14-23(28)15-22)19-9-5-3-6-10-19/h3-12,15,17,21,26H,2,13-14,16H2,1H3/b18-17+,27-24-.
What are the key properties of N-methylidene-N'-[(E)-2-methyl-3-[(3-oxo-5-phenylcyclohexen-1-yl)amino]prop-1-enyl]benzenecarboximidamide?
N-methylidene-N'-[(E)-2-methyl-3-[(3-oxo-5-phenylcyclohexen-1-yl)amino]prop-1-enyl]benzenecarboximidamide has a molecular weight of 371.48 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylidene-N'-[(E)-2-methyl-3-[(3-oxo-5-phenylcyclohexen-1-yl)amino]prop-1-enyl]benzenecarboximidamide is sourced from PubChem (CID 130377757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).