(Z)-4-anilinopent-3-en-2-one;(Z)-4-(2-methylanilino)pent-3-en-2-one;(Z)-4-(2,4,6-trimethylanilino)pent-3-en-2-one

C37H47N3O3 — CID 158115472

IUPAC(Z)-4-anilinopent-3-en-2-one;(Z)-4-(2-methylanilino)pent-3-en-2-one;(Z)-4-(2,4,6-trimethylanilino)pent-3-en-2-one
SMILESCC(=O)/C=C(/C)Nc1c(C)cc(C)cc1C.CC(=O)/C=C(/C)Nc1ccccc1.CC(=O)/C=C(/C)Nc1ccccc1C
InChIInChI=1S/C14H19NO.C12H15NO.C11H13NO/c1-9-6-10(2)14(11(3)7-9)15-12(4)8-13(5)16;1-9-6-4-5-7-12(9)13-10(2)8-11(3)14;1-9(8-10(2)13)12-11-6-4-3-5-7-11/h6-8,15H,1-5H3;4-8,13H,1-3H3;3-8,12H,1-2H3/b12-8-;10-8-;9-8-
InChIKeyFQYIBXSJIRKFEG-UYVIFCRVSA-N
MW581.80 g/mol
LogP9.01
Rot. Bonds9

About (Z)-4-anilinopent-3-en-2-one;(Z)-4-(2-methylanilino)pent-3-en-2-one;(Z)-4-(2,4,6-trimethylanilino)pent-3-en-2-one

(Z)-4-anilinopent-3-en-2-one;(Z)-4-(2-methylanilino)pent-3-en-2-one;(Z)-4-(2,4,6-trimethylanilino)pent-3-en-2-one (PubChem CID 158115472) has the molecular formula C37H47N3O3 and a molecular weight of 581.80 g/mol. Its IUPAC name is (Z)-4-anilinopent-3-en-2-one;(Z)-4-(2-methylanilino)pent-3-en-2-one;(Z)-4-(2,4,6-trimethylanilino)pent-3-en-2-one.

Molecular Properties

Compound Name(Z)-4-anilinopent-3-en-2-one;(Z)-4-(2-methylanilino)pent-3-en-2-one;(Z)-4-(2,4,6-trimethylanilino)pent-3-en-2-one
PubChem CID158115472
Molecular FormulaC37H47N3O3
Molecular Weight581.80 g/mol
Exact Mass581.36
IUPAC Name(Z)-4-anilinopent-3-en-2-one;(Z)-4-(2-methylanilino)pent-3-en-2-one;(Z)-4-(2,4,6-trimethylanilino)pent-3-en-2-one
SMILESCC(=O)/C=C(/C)Nc1c(C)cc(C)cc1C.CC(=O)/C=C(/C)Nc1ccccc1.CC(=O)/C=C(/C)Nc1ccccc1C
InChIInChI=1S/C14H19NO.C12H15NO.C11H13NO/c1-9-6-10(2)14(11(3)7-9)15-12(4)8-13(5)16;1-9-6-4-5-7-12(9)13-10(2)8-11(3)14;1-9(8-10(2)13)12-11-6-4-3-5-7-11/h6-8,15H,1-5H3;4-8,13H,1-3H3;3-8,12H,1-2H3/b12-8-;10-8-;9-8-
InChIKeyFQYIBXSJIRKFEG-UYVIFCRVSA-N
XLogP9.01
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.80
LogP ≤ 59.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-4-anilinopent-3-en-2-one;(Z)-4-(2-methylanilino)pent-3-en-2-one;(Z)-4-(2,4,6-trimethylanilino)pent-3-en-2-one 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

(Z)-4-[4-[[(Z)-4-oxopent-2-en-2-yl]amino]anilino]pent-3-en-2-one
CID 7707922
(E)-3-anilinobut-2-enoic acid
CID 89350388
1-N-(2-methylphenyl)-1-N'-(2,4,6-trimethylphenyl)cyclopropane-1,1-dicarboxamide
CID 108980653
N-but-2-en-2-yl-2-methylaniline
CID 74062995
(Z)-3-(2,6-dimethylanilino)-1-phenylbut-2-en-1-one
CID 177395416
2-[methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]-N-phenylacetamide
CID 9339160
(E)-4-(2-hydroxy-5-methylanilino)pent-3-en-2-one
CID 177457771
1-(2-chloro-4,6-dimethylphenyl)-3-phenylurea
CID 731680
2-anilino-N-(2,4,6-trimethylphenyl)propanamide
CID 78666778
N-(2,6-dimethylphenyl)-N'-(2,4,6-trimethylphenyl)oxamide
CID 108512317
N-(4-anilino-2,6-dimethylphenyl)acetamide
CID 69353089
1-(2-methylphenyl)-3-[3-[(2-methylphenyl)carbamoylamino]phenyl]urea
CID 1110848

Frequently Asked Questions

What is the IUPAC name of (Z)-4-anilinopent-3-en-2-one;(Z)-4-(2-methylanilino)pent-3-en-2-one;(Z)-4-(2,4,6-trimethylanilino)pent-3-en-2-one?
The IUPAC name of (Z)-4-anilinopent-3-en-2-one;(Z)-4-(2-methylanilino)pent-3-en-2-one;(Z)-4-(2,4,6-trimethylanilino)pent-3-en-2-one (CID 158115472) is (Z)-4-anilinopent-3-en-2-one;(Z)-4-(2-methylanilino)pent-3-en-2-one;(Z)-4-(2,4,6-trimethylanilino)pent-3-en-2-one.
What is the SMILES notation for (Z)-4-anilinopent-3-en-2-one;(Z)-4-(2-methylanilino)pent-3-en-2-one;(Z)-4-(2,4,6-trimethylanilino)pent-3-en-2-one?
The canonical SMILES for (Z)-4-anilinopent-3-en-2-one;(Z)-4-(2-methylanilino)pent-3-en-2-one;(Z)-4-(2,4,6-trimethylanilino)pent-3-en-2-one is CC(=O)/C=C(/C)Nc1c(C)cc(C)cc1C.CC(=O)/C=C(/C)Nc1ccccc1.CC(=O)/C=C(/C)Nc1ccccc1C.
What is the InChIKey of (Z)-4-anilinopent-3-en-2-one;(Z)-4-(2-methylanilino)pent-3-en-2-one;(Z)-4-(2,4,6-trimethylanilino)pent-3-en-2-one?
The InChIKey is FQYIBXSJIRKFEG-UYVIFCRVSA-N. The full InChI is InChI=1S/C14H19NO.C12H15NO.C11H13NO/c1-9-6-10(2)14(11(3)7-9)15-12(4)8-13(5)16;1-9-6-4-5-7-12(9)13-10(2)8-11(3)14;1-9(8-10(2)13)12-11-6-4-3-5-7-11/h6-8,15H,1-5H3;4-8,13H,1-3H3;3-8,12H,1-2H3/b12-8-;10-8-;9-8-.
What are the key properties of (Z)-4-anilinopent-3-en-2-one;(Z)-4-(2-methylanilino)pent-3-en-2-one;(Z)-4-(2,4,6-trimethylanilino)pent-3-en-2-one?
(Z)-4-anilinopent-3-en-2-one;(Z)-4-(2-methylanilino)pent-3-en-2-one;(Z)-4-(2,4,6-trimethylanilino)pent-3-en-2-one has a molecular weight of 581.80 g/mol, XLogP of 9.01, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-anilinopent-3-en-2-one;(Z)-4-(2-methylanilino)pent-3-en-2-one;(Z)-4-(2,4,6-trimethylanilino)pent-3-en-2-one is sourced from PubChem (CID 158115472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).