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

C22H30ClN3O — CID 22058157

IUPAC3-[[3-(aminomethyl)cyclohexyl]methyl]-7-chloro-2-cyclohexylquinazolin-4-one
SMILESNCC1CCCC(Cn2c(C3CCCCC3)nc3cc(Cl)ccc3c2=O)C1
InChIInChI=1S/C22H30ClN3O/c23-18-9-10-19-20(12-18)25-21(17-7-2-1-3-8-17)26(22(19)27)14-16-6-4-5-15(11-16)13-24/h9-10,12,15-17H,1-8,11,13-14,24H2
InChIKeyIOKHLGPWUNYPRK-UHFFFAOYSA-N
MW387.96 g/mol
LogP4.86
Rot. Bonds4

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

3-[[3-(aminomethyl)cyclohexyl]methyl]-7-chloro-2-cyclohexylquinazolin-4-one (PubChem CID 22058157) has the molecular formula C22H30ClN3O and a molecular weight of 387.96 g/mol. Its IUPAC name is 3-[[3-(aminomethyl)cyclohexyl]methyl]-7-chloro-2-cyclohexylquinazolin-4-one.

Molecular Properties

Compound Name3-[[3-(aminomethyl)cyclohexyl]methyl]-7-chloro-2-cyclohexylquinazolin-4-one
PubChem CID22058157
Molecular FormulaC22H30ClN3O
Molecular Weight387.96 g/mol
Exact Mass387.21
IUPAC Name3-[[3-(aminomethyl)cyclohexyl]methyl]-7-chloro-2-cyclohexylquinazolin-4-one
SMILESNCC1CCCC(Cn2c(C3CCCCC3)nc3cc(Cl)ccc3c2=O)C1
InChIInChI=1S/C22H30ClN3O/c23-18-9-10-19-20(12-18)25-21(17-7-2-1-3-8-17)26(22(19)27)14-16-6-4-5-15(11-16)13-24/h9-10,12,15-17H,1-8,11,13-14,24H2
InChIKeyIOKHLGPWUNYPRK-UHFFFAOYSA-N
XLogP4.86
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.96
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[3-(aminomethyl)cyclohexyl]methyl]-7-chloro-2-(4-methylphenyl)quinazolin-4-one
CID 22058167
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]-6-chloro-2-naphthalen-1-ylquinazolin-4-one
CID 70109487
(6S)-6-bromo-3-chloro-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-11-one
CID 95757248
N-(7-chloro-2-cyclobutyl-4-oxoquinazolin-3-yl)benzamide
CID 6487223
3-[[3-(aminomethyl)cyclohexyl]methyl]-2-(4-methoxyphenyl)quinazolin-4-one
CID 142655013
3-(5-chloro-2-cyclohexylbenzimidazol-1-yl)propan-1-ol
CID 13105617
3-(3-aminopropyl)-2-cyclohexyl-6-methoxyquinazolin-4-one
CID 22484801
2-(6-chloro-2-cyclohexylbenzimidazol-1-yl)ethanol
CID 46308180
3-[[3-(aminomethyl)cyclohexyl]methyl]-2-(4-methoxyphenyl)-6-methylquinazolin-4-one
CID 22058118
2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(cyclohexylmethyl)acetamide
CID 16504836

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(aminomethyl)cyclohexyl]methyl]-7-chloro-2-cyclohexylquinazolin-4-one?
The IUPAC name of 3-[[3-(aminomethyl)cyclohexyl]methyl]-7-chloro-2-cyclohexylquinazolin-4-one (CID 22058157) is 3-[[3-(aminomethyl)cyclohexyl]methyl]-7-chloro-2-cyclohexylquinazolin-4-one.
What is the SMILES notation for 3-[[3-(aminomethyl)cyclohexyl]methyl]-7-chloro-2-cyclohexylquinazolin-4-one?
The canonical SMILES for 3-[[3-(aminomethyl)cyclohexyl]methyl]-7-chloro-2-cyclohexylquinazolin-4-one is NCC1CCCC(Cn2c(C3CCCCC3)nc3cc(Cl)ccc3c2=O)C1.
What is the InChIKey of 3-[[3-(aminomethyl)cyclohexyl]methyl]-7-chloro-2-cyclohexylquinazolin-4-one?
The InChIKey is IOKHLGPWUNYPRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN3O/c23-18-9-10-19-20(12-18)25-21(17-7-2-1-3-8-17)26(22(19)27)14-16-6-4-5-15(11-16)13-24/h9-10,12,15-17H,1-8,11,13-14,24H2.
What are the key properties of 3-[[3-(aminomethyl)cyclohexyl]methyl]-7-chloro-2-cyclohexylquinazolin-4-one?
3-[[3-(aminomethyl)cyclohexyl]methyl]-7-chloro-2-cyclohexylquinazolin-4-one has a molecular weight of 387.96 g/mol, XLogP of 4.86, 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-cyclohexylquinazolin-4-one is sourced from PubChem (CID 22058157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).