1,4-dimethylcyclohexane;1-(3-phenylcinnolin-4-yl)ethanone;N,N,2-trimethylquinazolin-4-amine

C35H41N5O — CID 142230283

IUPAC1,4-dimethylcyclohexane;1-(3-phenylcinnolin-4-yl)ethanone;N,N,2-trimethylquinazolin-4-amine
SMILESCC(=O)c1c(-c2ccccc2)nnc2ccccc12.CC1CCC(C)CC1.Cc1nc(N(C)C)c2ccccc2n1
InChIInChI=1S/C16H12N2O.C11H13N3.C8H16/c1-11(19)15-13-9-5-6-10-14(13)17-18-16(15)12-7-3-2-4-8-12;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/h2-10H,1H3;4-7H,1-3H3;7-8H,3-6H2,1-2H3
InChIKeyWMDSPEPUEIUBQB-UHFFFAOYSA-N
MW547.75 g/mol
LogP8.34
Rot. Bonds3

About 1,4-dimethylcyclohexane;1-(3-phenylcinnolin-4-yl)ethanone;N,N,2-trimethylquinazolin-4-amine

1,4-dimethylcyclohexane;1-(3-phenylcinnolin-4-yl)ethanone;N,N,2-trimethylquinazolin-4-amine (PubChem CID 142230283) has the molecular formula C35H41N5O and a molecular weight of 547.75 g/mol. Its IUPAC name is 1,4-dimethylcyclohexane;1-(3-phenylcinnolin-4-yl)ethanone;N,N,2-trimethylquinazolin-4-amine.

Molecular Properties

Compound Name1,4-dimethylcyclohexane;1-(3-phenylcinnolin-4-yl)ethanone;N,N,2-trimethylquinazolin-4-amine
PubChem CID142230283
Molecular FormulaC35H41N5O
Molecular Weight547.75 g/mol
Exact Mass547.33
IUPAC Name1,4-dimethylcyclohexane;1-(3-phenylcinnolin-4-yl)ethanone;N,N,2-trimethylquinazolin-4-amine
SMILESCC(=O)c1c(-c2ccccc2)nnc2ccccc12.CC1CCC(C)CC1.Cc1nc(N(C)C)c2ccccc2n1
InChIInChI=1S/C16H12N2O.C11H13N3.C8H16/c1-11(19)15-13-9-5-6-10-14(13)17-18-16(15)12-7-3-2-4-8-12;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/h2-10H,1H3;4-7H,1-3H3;7-8H,3-6H2,1-2H3
InChIKeyWMDSPEPUEIUBQB-UHFFFAOYSA-N
XLogP8.34
TPSA71.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.75
LogP ≤ 58.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1,4-dimethylcyclohexane;1-(3-phenylcinnolin-4-yl)ethanone;N,N,2-trimethylquinazolin-4-amine with MolForge

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Launch Full Analysis

Related Compounds

1-(2-chloro-6-fluoro-3-methylphenyl)ethanone;1,4-dimethylcyclohexane;N,N,2-trimethylquinazolin-4-amine
CID 142229407
1,4-dimethylcyclohexane;1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]ethanone;N,N,2-trimethylquinazolin-4-amine
CID 142229547
1,4-dimethylcyclohexane;ethylcyclopropane;N,N,2-trimethylquinazolin-4-amine
CID 142230066
1,1-bis(4-chlorophenyl)propan-2-one;1,4-dimethylcyclohexane;ethane;N,N,2-trimethylquinazolin-4-amine
CID 142228930
1-(4-bromophenyl)ethanone;ethane;methylcyclohexane;N,N,2-trimethylquinazolin-4-amine
CID 142228800
1-methyl-4-propylcyclohexane;N,N,2-trimethylquinazolin-4-amine
CID 142230163
1,4-dimethylcyclohexane;N,N,2-trimethylquinazolin-4-amine;4,4,4-tris(4-chlorophenyl)butan-2-one
CID 142228370
acetamide;1,4-dimethylcyclohexane;4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butan-2-one;N,N,2-trimethylquinazolin-4-amine
CID 142229291
N-(4-methylcyclohexyl)-4-phenylbutanamide;N,N,2-trimethylquinazolin-4-amine
CID 142229062
[2-[(4-methylcyclohexyl)methylamino]-2-oxo-1-phenylethyl] acetate;N,N,2-trimethylquinazolin-4-amine
CID 142229573
(E)-4-(N-amino-4-chloroanilino)-3-methylhept-3-en-2-one;1,4-dimethylcyclohexane;N,N,2-trimethylquinazolin-4-amine
CID 142230372
2-(2-bromophenyl)-N-[(4-methylcyclohexyl)methyl]acetamide;N,N,2-trimethylquinazolin-4-amine
CID 142230922

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethylcyclohexane;1-(3-phenylcinnolin-4-yl)ethanone;N,N,2-trimethylquinazolin-4-amine?
The IUPAC name of 1,4-dimethylcyclohexane;1-(3-phenylcinnolin-4-yl)ethanone;N,N,2-trimethylquinazolin-4-amine (CID 142230283) is 1,4-dimethylcyclohexane;1-(3-phenylcinnolin-4-yl)ethanone;N,N,2-trimethylquinazolin-4-amine.
What is the SMILES notation for 1,4-dimethylcyclohexane;1-(3-phenylcinnolin-4-yl)ethanone;N,N,2-trimethylquinazolin-4-amine?
The canonical SMILES for 1,4-dimethylcyclohexane;1-(3-phenylcinnolin-4-yl)ethanone;N,N,2-trimethylquinazolin-4-amine is CC(=O)c1c(-c2ccccc2)nnc2ccccc12.CC1CCC(C)CC1.Cc1nc(N(C)C)c2ccccc2n1.
What is the InChIKey of 1,4-dimethylcyclohexane;1-(3-phenylcinnolin-4-yl)ethanone;N,N,2-trimethylquinazolin-4-amine?
The InChIKey is WMDSPEPUEIUBQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O.C11H13N3.C8H16/c1-11(19)15-13-9-5-6-10-14(13)17-18-16(15)12-7-3-2-4-8-12;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/h2-10H,1H3;4-7H,1-3H3;7-8H,3-6H2,1-2H3.
What are the key properties of 1,4-dimethylcyclohexane;1-(3-phenylcinnolin-4-yl)ethanone;N,N,2-trimethylquinazolin-4-amine?
1,4-dimethylcyclohexane;1-(3-phenylcinnolin-4-yl)ethanone;N,N,2-trimethylquinazolin-4-amine has a molecular weight of 547.75 g/mol, XLogP of 8.34, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethylcyclohexane;1-(3-phenylcinnolin-4-yl)ethanone;N,N,2-trimethylquinazolin-4-amine is sourced from PubChem (CID 142230283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).