1-[2-[[4-[3-[4-(dimethylamino)quinazolin-2-yl]propyl]cyclohexyl]methyl]cyclopropyl]-2-(2-iodophenyl)ethanone

C31H38IN3O — CID 142229933

IUPAC1-[2-[[4-[3-[4-(dimethylamino)quinazolin-2-yl]propyl]cyclohexyl]methyl]cyclopropyl]-2-(2-iodophenyl)ethanone
SMILESCN(C)c1nc(CCCC2CCC(CC3CC3C(=O)Cc3ccccc3I)CC2)nc2ccccc12
InChIInChI=1S/C31H38IN3O/c1-35(2)31-25-10-4-6-12-28(25)33-30(34-31)13-7-8-21-14-16-22(17-15-21)18-24-19-26(24)29(36)20-23-9-3-5-11-27(23)32/h3-6,9-12,21-22,24,26H,7-8,13-20H2,1-2H3
InChIKeyMLAQYNGGAWZFHS-UHFFFAOYSA-N
MW595.57 g/mol
LogP7.27
Rot. Bonds10

About 1-[2-[[4-[3-[4-(dimethylamino)quinazolin-2-yl]propyl]cyclohexyl]methyl]cyclopropyl]-2-(2-iodophenyl)ethanone

1-[2-[[4-[3-[4-(dimethylamino)quinazolin-2-yl]propyl]cyclohexyl]methyl]cyclopropyl]-2-(2-iodophenyl)ethanone (PubChem CID 142229933) has the molecular formula C31H38IN3O and a molecular weight of 595.57 g/mol. Its IUPAC name is 1-[2-[[4-[3-[4-(dimethylamino)quinazolin-2-yl]propyl]cyclohexyl]methyl]cyclopropyl]-2-(2-iodophenyl)ethanone.

Molecular Properties

Compound Name1-[2-[[4-[3-[4-(dimethylamino)quinazolin-2-yl]propyl]cyclohexyl]methyl]cyclopropyl]-2-(2-iodophenyl)ethanone
PubChem CID142229933
Molecular FormulaC31H38IN3O
Molecular Weight595.57 g/mol
Exact Mass595.21
IUPAC Name1-[2-[[4-[3-[4-(dimethylamino)quinazolin-2-yl]propyl]cyclohexyl]methyl]cyclopropyl]-2-(2-iodophenyl)ethanone
SMILESCN(C)c1nc(CCCC2CCC(CC3CC3C(=O)Cc3ccccc3I)CC2)nc2ccccc12
InChIInChI=1S/C31H38IN3O/c1-35(2)31-25-10-4-6-12-28(25)33-30(34-31)13-7-8-21-14-16-22(17-15-21)18-24-19-26(24)29(36)20-23-9-3-5-11-27(23)32/h3-6,9-12,21-22,24,26H,7-8,13-20H2,1-2H3
InChIKeyMLAQYNGGAWZFHS-UHFFFAOYSA-N
XLogP7.27
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.57
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[2-[[4-[3-[4-(dimethylamino)quinazolin-2-yl]propyl]cyclohexyl]methyl]cyclopropyl]-2-(2-iodophenyl)ethanone with MolForge

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Related Compounds

ethane;2-[4-(4-ethylcyclohexyl)butyl]-N,N-dimethylquinazolin-4-amine
CID 142229131
1-[2-[4-[3-[4-(dimethylamino)quinazolin-2-yl]propyl]cyclohexyl]cyclobutyl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone
CID 142229958
1-acetyl-N-[[4-[3-[4-(dimethylamino)quinazolin-2-yl]propyl]cyclohexyl]methyl]piperidine-4-carboxamide
CID 142229142
N,N-dimethyl-2-[3-[4-[(quinolin-8-ylmethylamino)methyl]cyclohexyl]propyl]quinazolin-4-amine
CID 142228277
N,N-dimethyl-2-[3-[4-[[[2-(trifluoromethoxy)phenyl]methylamino]methyl]cyclohexyl]propyl]quinazolin-4-amine
CID 162599108
N,N-dimethyl-2-[4-[4-[(5-phenylpentylamino)methyl]cyclohexyl]butyl]quinazolin-4-amine
CID 142229578
N,N-dimethyl-2-[3-[4-[[(2-methyl-5-phenylfuran-3-yl)methylamino]methyl]cyclohexyl]propyl]quinazolin-4-amine
CID 142231140
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[[4-[3-[4-(dimethylamino)quinazolin-2-yl]propyl]cyclohexyl]methyl]propanamide
CID 142229339
N-[[4-[3-[4-(dimethylamino)quinazolin-2-yl]propyl]cyclohexyl]methyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide
CID 142230208
2-[2-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]ethyl]benzamide
CID 142667408
2-[3-[4-[4-(6-fluoro-3a,7a-dihydro-1H-indol-3-yl)butyl]cyclohexyl]propyl]-N,N-dimethylquinazolin-4-amine
CID 142230693
N,N-dimethyl-2-[3-[2-(pyridin-2-ylmethylamino)spiro[2.5]octan-6-yl]propyl]quinazolin-4-amine
CID 142229280

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-[3-[4-(dimethylamino)quinazolin-2-yl]propyl]cyclohexyl]methyl]cyclopropyl]-2-(2-iodophenyl)ethanone?
The IUPAC name of 1-[2-[[4-[3-[4-(dimethylamino)quinazolin-2-yl]propyl]cyclohexyl]methyl]cyclopropyl]-2-(2-iodophenyl)ethanone (CID 142229933) is 1-[2-[[4-[3-[4-(dimethylamino)quinazolin-2-yl]propyl]cyclohexyl]methyl]cyclopropyl]-2-(2-iodophenyl)ethanone.
What is the SMILES notation for 1-[2-[[4-[3-[4-(dimethylamino)quinazolin-2-yl]propyl]cyclohexyl]methyl]cyclopropyl]-2-(2-iodophenyl)ethanone?
The canonical SMILES for 1-[2-[[4-[3-[4-(dimethylamino)quinazolin-2-yl]propyl]cyclohexyl]methyl]cyclopropyl]-2-(2-iodophenyl)ethanone is CN(C)c1nc(CCCC2CCC(CC3CC3C(=O)Cc3ccccc3I)CC2)nc2ccccc12.
What is the InChIKey of 1-[2-[[4-[3-[4-(dimethylamino)quinazolin-2-yl]propyl]cyclohexyl]methyl]cyclopropyl]-2-(2-iodophenyl)ethanone?
The InChIKey is MLAQYNGGAWZFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38IN3O/c1-35(2)31-25-10-4-6-12-28(25)33-30(34-31)13-7-8-21-14-16-22(17-15-21)18-24-19-26(24)29(36)20-23-9-3-5-11-27(23)32/h3-6,9-12,21-22,24,26H,7-8,13-20H2,1-2H3.
What are the key properties of 1-[2-[[4-[3-[4-(dimethylamino)quinazolin-2-yl]propyl]cyclohexyl]methyl]cyclopropyl]-2-(2-iodophenyl)ethanone?
1-[2-[[4-[3-[4-(dimethylamino)quinazolin-2-yl]propyl]cyclohexyl]methyl]cyclopropyl]-2-(2-iodophenyl)ethanone has a molecular weight of 595.57 g/mol, XLogP of 7.27, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-[3-[4-(dimethylamino)quinazolin-2-yl]propyl]cyclohexyl]methyl]cyclopropyl]-2-(2-iodophenyl)ethanone is sourced from PubChem (CID 142229933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).