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

C25H31N3O2 — CID 1100500

IUPACN-[3-(cyclohexylamino)-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(=Cc2ccc(N(C)C)cc2)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C25H31N3O2/c1-18-9-13-20(14-10-18)24(29)27-23(25(30)26-21-7-5-4-6-8-21)17-19-11-15-22(16-12-19)28(2)3/h9-17,21H,4-8H2,1-3H3,(H,26,30)(H,27,29)
InChIKeyBQFOZULAAGKTAA-UHFFFAOYSA-N
MW405.54 g/mol
LogP4.28
Rot. Bonds6

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

N-[3-(cyclohexylamino)-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide (PubChem CID 1100500) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is N-[3-(cyclohexylamino)-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[3-(cyclohexylamino)-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide
PubChem CID1100500
Molecular FormulaC25H31N3O2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC NameN-[3-(cyclohexylamino)-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(=Cc2ccc(N(C)C)cc2)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C25H31N3O2/c1-18-9-13-20(14-10-18)24(29)27-23(25(30)26-21-7-5-4-6-8-21)17-19-11-15-22(16-12-19)28(2)3/h9-17,21H,4-8H2,1-3H3,(H,26,30)(H,27,29)
InChIKeyBQFOZULAAGKTAA-UHFFFAOYSA-N
XLogP4.28
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[3-(cyclohexylamino)-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide 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

N-[3-(cyclohexylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 1375811
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
N-cyclooctyl-4-methylbenzamide
CID 3995245
N-(cyclohexylcarbamothioyl)-4-methylbenzamide
CID 923682
N-[(E)-3-(cyclohexylamino)-1-[5-(3,4-dichlorophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 2327202
N-[1-[4-(dimethylamino)phenyl]-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 2872946
2-acetamido-N-cycloheptyl-3-phenylprop-2-enamide
CID 3677645
N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[2-(4-methylphenyl)sulfonylhydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 51059561
(Z)-N-cycloheptyl-3-[4-(dimethylamino)phenyl]prop-2-enamide
CID 19167042
N-cyclohexyl-N'-[4-(dimethylamino)phenyl]oxamide
CID 7585513
N-[(Z)-3-(cyclopentylamino)-1-(5-methylfuran-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 45035895

Frequently Asked Questions

What is the IUPAC name of N-[3-(cyclohexylamino)-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide?
The IUPAC name of N-[3-(cyclohexylamino)-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide (CID 1100500) is N-[3-(cyclohexylamino)-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide.
What is the SMILES notation for N-[3-(cyclohexylamino)-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide?
The canonical SMILES for N-[3-(cyclohexylamino)-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide is Cc1ccc(C(=O)NC(=Cc2ccc(N(C)C)cc2)C(=O)NC2CCCCC2)cc1.
What is the InChIKey of N-[3-(cyclohexylamino)-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide?
The InChIKey is BQFOZULAAGKTAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2/c1-18-9-13-20(14-10-18)24(29)27-23(25(30)26-21-7-5-4-6-8-21)17-19-11-15-22(16-12-19)28(2)3/h9-17,21H,4-8H2,1-3H3,(H,26,30)(H,27,29).
What are the key properties of N-[3-(cyclohexylamino)-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide?
N-[3-(cyclohexylamino)-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide has a molecular weight of 405.54 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(cyclohexylamino)-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide is sourced from PubChem (CID 1100500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).