(E)-4-(N-amino-4-chloroanilino)-3-methylhept-3-en-2-one;1,4-dimethylcyclohexane;N,N,2-trimethylquinazolin-4-amine

C33H48ClN5O — CID 142230372

IUPAC(E)-4-(N-amino-4-chloroanilino)-3-methylhept-3-en-2-one;1,4-dimethylcyclohexane;N,N,2-trimethylquinazolin-4-amine
SMILESCC1CCC(C)CC1.CCC/C(=C(/C)C(C)=O)N(N)c1ccc(Cl)cc1.Cc1nc(N(C)C)c2ccccc2n1
InChIInChI=1S/C14H19ClN2O.C11H13N3.C8H16/c1-4-5-14(10(2)11(3)18)17(16)13-8-6-12(15)7-9-13;1-8-12-10-7-5-4-6-9(10)11(13-8)14(2)3;1-7-3-5-8(2)6-4-7/h6-9H,4-5,16H2,1-3H3;4-7H,1-3H3;7-8H,3-6H2,1-2H3/b14-10+;;
InChIKeySMWJLYPBTFEWKW-YZEJZXAXSA-N
MW566.23 g/mol
LogP8.52
Rot. Bonds6

About (E)-4-(N-amino-4-chloroanilino)-3-methylhept-3-en-2-one;1,4-dimethylcyclohexane;N,N,2-trimethylquinazolin-4-amine

(E)-4-(N-amino-4-chloroanilino)-3-methylhept-3-en-2-one;1,4-dimethylcyclohexane;N,N,2-trimethylquinazolin-4-amine (PubChem CID 142230372) has the molecular formula C33H48ClN5O and a molecular weight of 566.23 g/mol. Its IUPAC name is (E)-4-(N-amino-4-chloroanilino)-3-methylhept-3-en-2-one;1,4-dimethylcyclohexane;N,N,2-trimethylquinazolin-4-amine.

Molecular Properties

Compound Name(E)-4-(N-amino-4-chloroanilino)-3-methylhept-3-en-2-one;1,4-dimethylcyclohexane;N,N,2-trimethylquinazolin-4-amine
PubChem CID142230372
Molecular FormulaC33H48ClN5O
Molecular Weight566.23 g/mol
Exact Mass565.35
IUPAC Name(E)-4-(N-amino-4-chloroanilino)-3-methylhept-3-en-2-one;1,4-dimethylcyclohexane;N,N,2-trimethylquinazolin-4-amine
SMILESCC1CCC(C)CC1.CCC/C(=C(/C)C(C)=O)N(N)c1ccc(Cl)cc1.Cc1nc(N(C)C)c2ccccc2n1
InChIInChI=1S/C14H19ClN2O.C11H13N3.C8H16/c1-4-5-14(10(2)11(3)18)17(16)13-8-6-12(15)7-9-13;1-8-12-10-7-5-4-6-9(10)11(13-8)14(2)3;1-7-3-5-8(2)6-4-7/h6-9H,4-5,16H2,1-3H3;4-7H,1-3H3;7-8H,3-6H2,1-2H3/b14-10+;;
InChIKeySMWJLYPBTFEWKW-YZEJZXAXSA-N
XLogP8.52
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.23
LogP ≤ 58.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,4-dimethylcyclohexane;N,N,2-trimethylquinazolin-4-amine;4,4,4-tris(4-chlorophenyl)butan-2-one
CID 142228370
1,1-bis(4-chlorophenyl)propan-2-one;1,4-dimethylcyclohexane;ethane;N,N,2-trimethylquinazolin-4-amine
CID 142228930
1,4-dimethylcyclohexane;ethylcyclopropane;N,N,2-trimethylquinazolin-4-amine
CID 142230066
1-(2-chloro-6-fluoro-3-methylphenyl)ethanone;1,4-dimethylcyclohexane;N,N,2-trimethylquinazolin-4-amine
CID 142229407
1-methyl-4-propylcyclohexane;N,N,2-trimethylquinazolin-4-amine
CID 142230163
1,4-dimethylcyclohexane;1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]ethanone;N,N,2-trimethylquinazolin-4-amine
CID 142229547
(1E)-1-[(3E)-3-ethylideneinden-1-ylidene]propan-2-one;1-ethyl-4-methylcyclohexane;prop-1-ene;N,N,2-trimethylquinazolin-4-amine
CID 142229653
acetamide;1,4-dimethylcyclohexane;4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butan-2-one;N,N,2-trimethylquinazolin-4-amine
CID 142229291
1,4-dimethylcyclohexane;1-(3-phenylcinnolin-4-yl)ethanone;N,N,2-trimethylquinazolin-4-amine
CID 142230283
N-(4-methylcyclohexyl)-4-phenylbutanamide;N,N,2-trimethylquinazolin-4-amine
CID 142229062
2-(2-bromophenyl)-N-[(4-methylcyclohexyl)methyl]acetamide;N,N,2-trimethylquinazolin-4-amine
CID 142230922
1-(4-bromophenyl)ethanone;ethane;methylcyclohexane;N,N,2-trimethylquinazolin-4-amine
CID 142228800

Frequently Asked Questions

What is the IUPAC name of (E)-4-(N-amino-4-chloroanilino)-3-methylhept-3-en-2-one;1,4-dimethylcyclohexane;N,N,2-trimethylquinazolin-4-amine?
The IUPAC name of (E)-4-(N-amino-4-chloroanilino)-3-methylhept-3-en-2-one;1,4-dimethylcyclohexane;N,N,2-trimethylquinazolin-4-amine (CID 142230372) is (E)-4-(N-amino-4-chloroanilino)-3-methylhept-3-en-2-one;1,4-dimethylcyclohexane;N,N,2-trimethylquinazolin-4-amine.
What is the SMILES notation for (E)-4-(N-amino-4-chloroanilino)-3-methylhept-3-en-2-one;1,4-dimethylcyclohexane;N,N,2-trimethylquinazolin-4-amine?
The canonical SMILES for (E)-4-(N-amino-4-chloroanilino)-3-methylhept-3-en-2-one;1,4-dimethylcyclohexane;N,N,2-trimethylquinazolin-4-amine is CC1CCC(C)CC1.CCC/C(=C(/C)C(C)=O)N(N)c1ccc(Cl)cc1.Cc1nc(N(C)C)c2ccccc2n1.
What is the InChIKey of (E)-4-(N-amino-4-chloroanilino)-3-methylhept-3-en-2-one;1,4-dimethylcyclohexane;N,N,2-trimethylquinazolin-4-amine?
The InChIKey is SMWJLYPBTFEWKW-YZEJZXAXSA-N. The full InChI is InChI=1S/C14H19ClN2O.C11H13N3.C8H16/c1-4-5-14(10(2)11(3)18)17(16)13-8-6-12(15)7-9-13;1-8-12-10-7-5-4-6-9(10)11(13-8)14(2)3;1-7-3-5-8(2)6-4-7/h6-9H,4-5,16H2,1-3H3;4-7H,1-3H3;7-8H,3-6H2,1-2H3/b14-10+;;.
What are the key properties of (E)-4-(N-amino-4-chloroanilino)-3-methylhept-3-en-2-one;1,4-dimethylcyclohexane;N,N,2-trimethylquinazolin-4-amine?
(E)-4-(N-amino-4-chloroanilino)-3-methylhept-3-en-2-one;1,4-dimethylcyclohexane;N,N,2-trimethylquinazolin-4-amine has a molecular weight of 566.23 g/mol, XLogP of 8.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(N-amino-4-chloroanilino)-3-methylhept-3-en-2-one;1,4-dimethylcyclohexane;N,N,2-trimethylquinazolin-4-amine is sourced from PubChem (CID 142230372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).