3-[[3-(aminomethyl)cyclohexyl]methyl]-7-chloro-2-(4-methylphenyl)quinazolin-4-one

C23H26ClN3O — CID 22058167

IUPAC3-[[3-(aminomethyl)cyclohexyl]methyl]-7-chloro-2-(4-methylphenyl)quinazolin-4-one
SMILESCc1ccc(-c2nc3cc(Cl)ccc3c(=O)n2CC2CCCC(CN)C2)cc1
InChIInChI=1S/C23H26ClN3O/c1-15-5-7-18(8-6-15)22-26-21-12-19(24)9-10-20(21)23(28)27(22)14-17-4-2-3-16(11-17)13-25/h5-10,12,16-17H,2-4,11,13-14,25H2,1H3
InChIKeySCRNDSDHTNXUNL-UHFFFAOYSA-N
MW395.93 g/mol
LogP4.79
Rot. Bonds4

About 3-[[3-(aminomethyl)cyclohexyl]methyl]-7-chloro-2-(4-methylphenyl)quinazolin-4-one

3-[[3-(aminomethyl)cyclohexyl]methyl]-7-chloro-2-(4-methylphenyl)quinazolin-4-one (PubChem CID 22058167) has the molecular formula C23H26ClN3O and a molecular weight of 395.93 g/mol. Its IUPAC name is 3-[[3-(aminomethyl)cyclohexyl]methyl]-7-chloro-2-(4-methylphenyl)quinazolin-4-one.

Molecular Properties

Compound Name3-[[3-(aminomethyl)cyclohexyl]methyl]-7-chloro-2-(4-methylphenyl)quinazolin-4-one
PubChem CID22058167
Molecular FormulaC23H26ClN3O
Molecular Weight395.93 g/mol
Exact Mass395.18
IUPAC Name3-[[3-(aminomethyl)cyclohexyl]methyl]-7-chloro-2-(4-methylphenyl)quinazolin-4-one
SMILESCc1ccc(-c2nc3cc(Cl)ccc3c(=O)n2CC2CCCC(CN)C2)cc1
InChIInChI=1S/C23H26ClN3O/c1-15-5-7-18(8-6-15)22-26-21-12-19(24)9-10-20(21)23(28)27(22)14-17-4-2-3-16(11-17)13-25/h5-10,12,16-17H,2-4,11,13-14,25H2,1H3
InChIKeySCRNDSDHTNXUNL-UHFFFAOYSA-N
XLogP4.79
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.93
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[3-(aminomethyl)cyclohexyl]methyl]-7-chloro-2-(3-chlorophenyl)quinazolin-4-one
CID 22058136
3-[[3-(aminomethyl)cyclohexyl]methyl]-2-(3-chlorophenyl)quinazolin-4-one
CID 142655017
3-[[3-(aminomethyl)cyclohexyl]methyl]-7-chloro-2-cyclohexylquinazolin-4-one
CID 22058157
3-[[3-(aminomethyl)cyclohexyl]methyl]-2-(4-methoxyphenyl)-6-methylquinazolin-4-one
CID 22058118
3-[[3-(aminomethyl)cyclohexyl]methyl]-2-(4-methoxyphenyl)quinazolin-4-one
CID 142655013
3-[[3-(aminomethyl)cyclohexyl]methyl]-6-chloro-2-naphthalen-1-ylquinazolin-4-one
CID 70109487
3-(3-aminopropyl)-7-chloro-2-(4-methoxyphenyl)quinazolin-4-one
CID 22484625
7-chloro-2-[(4-methylphenyl)methylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
CID 7739354
3-[[3-(aminomethyl)phenyl]methyl]-7-chloro-2-phenylquinazolin-4-one
CID 22484847
7-chloro-2-(4-ethylsulfanylphenyl)-3-methylquinazolin-4-one
CID 139721579
6-chloro-3-[2-(diethylamino)ethyl]-2-(4-methylphenyl)quinazolin-4-one
CID 22484661
6-(4-chlorophenyl)-2-(2-methylphenyl)-3-(piperidin-3-ylmethyl)quinazolin-4-one
CID 23631195

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(aminomethyl)cyclohexyl]methyl]-7-chloro-2-(4-methylphenyl)quinazolin-4-one?
The IUPAC name of 3-[[3-(aminomethyl)cyclohexyl]methyl]-7-chloro-2-(4-methylphenyl)quinazolin-4-one (CID 22058167) is 3-[[3-(aminomethyl)cyclohexyl]methyl]-7-chloro-2-(4-methylphenyl)quinazolin-4-one.
What is the SMILES notation for 3-[[3-(aminomethyl)cyclohexyl]methyl]-7-chloro-2-(4-methylphenyl)quinazolin-4-one?
The canonical SMILES for 3-[[3-(aminomethyl)cyclohexyl]methyl]-7-chloro-2-(4-methylphenyl)quinazolin-4-one is Cc1ccc(-c2nc3cc(Cl)ccc3c(=O)n2CC2CCCC(CN)C2)cc1.
What is the InChIKey of 3-[[3-(aminomethyl)cyclohexyl]methyl]-7-chloro-2-(4-methylphenyl)quinazolin-4-one?
The InChIKey is SCRNDSDHTNXUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O/c1-15-5-7-18(8-6-15)22-26-21-12-19(24)9-10-20(21)23(28)27(22)14-17-4-2-3-16(11-17)13-25/h5-10,12,16-17H,2-4,11,13-14,25H2,1H3.
What are the key properties of 3-[[3-(aminomethyl)cyclohexyl]methyl]-7-chloro-2-(4-methylphenyl)quinazolin-4-one?
3-[[3-(aminomethyl)cyclohexyl]methyl]-7-chloro-2-(4-methylphenyl)quinazolin-4-one has a molecular weight of 395.93 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(aminomethyl)cyclohexyl]methyl]-7-chloro-2-(4-methylphenyl)quinazolin-4-one is sourced from PubChem (CID 22058167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).