3-[[3-(aminomethyl)cyclohexyl]methyl]-2-(3-chlorophenyl)quinazolin-4-one

C22H24ClN3O — CID 142655017

IUPAC3-[[3-(aminomethyl)cyclohexyl]methyl]-2-(3-chlorophenyl)quinazolin-4-one
SMILESNCC1CCCC(Cn2c(-c3cccc(Cl)c3)nc3ccccc3c2=O)C1
InChIInChI=1S/C22H24ClN3O/c23-18-8-4-7-17(12-18)21-25-20-10-2-1-9-19(20)22(27)26(21)14-16-6-3-5-15(11-16)13-24/h1-2,4,7-10,12,15-16H,3,5-6,11,13-14,24H2
InChIKeyULCITDKLFGCCSR-UHFFFAOYSA-N
MW381.91 g/mol
LogP4.48
Rot. Bonds4

About 3-[[3-(aminomethyl)cyclohexyl]methyl]-2-(3-chlorophenyl)quinazolin-4-one

3-[[3-(aminomethyl)cyclohexyl]methyl]-2-(3-chlorophenyl)quinazolin-4-one (PubChem CID 142655017) has the molecular formula C22H24ClN3O and a molecular weight of 381.91 g/mol. Its IUPAC name is 3-[[3-(aminomethyl)cyclohexyl]methyl]-2-(3-chlorophenyl)quinazolin-4-one.

Molecular Properties

Compound Name3-[[3-(aminomethyl)cyclohexyl]methyl]-2-(3-chlorophenyl)quinazolin-4-one
PubChem CID142655017
Molecular FormulaC22H24ClN3O
Molecular Weight381.91 g/mol
Exact Mass381.16
IUPAC Name3-[[3-(aminomethyl)cyclohexyl]methyl]-2-(3-chlorophenyl)quinazolin-4-one
SMILESNCC1CCCC(Cn2c(-c3cccc(Cl)c3)nc3ccccc3c2=O)C1
InChIInChI=1S/C22H24ClN3O/c23-18-8-4-7-17(12-18)21-25-20-10-2-1-9-19(20)22(27)26(21)14-16-6-3-5-15(11-16)13-24/h1-2,4,7-10,12,15-16H,3,5-6,11,13-14,24H2
InChIKeyULCITDKLFGCCSR-UHFFFAOYSA-N
XLogP4.48
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.91
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(aminomethyl)cyclohexyl]methyl]-2-(3-chlorophenyl)quinazolin-4-one?
The IUPAC name of 3-[[3-(aminomethyl)cyclohexyl]methyl]-2-(3-chlorophenyl)quinazolin-4-one (CID 142655017) is 3-[[3-(aminomethyl)cyclohexyl]methyl]-2-(3-chlorophenyl)quinazolin-4-one.
What is the SMILES notation for 3-[[3-(aminomethyl)cyclohexyl]methyl]-2-(3-chlorophenyl)quinazolin-4-one?
The canonical SMILES for 3-[[3-(aminomethyl)cyclohexyl]methyl]-2-(3-chlorophenyl)quinazolin-4-one is NCC1CCCC(Cn2c(-c3cccc(Cl)c3)nc3ccccc3c2=O)C1.
What is the InChIKey of 3-[[3-(aminomethyl)cyclohexyl]methyl]-2-(3-chlorophenyl)quinazolin-4-one?
The InChIKey is ULCITDKLFGCCSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O/c23-18-8-4-7-17(12-18)21-25-20-10-2-1-9-19(20)22(27)26(21)14-16-6-3-5-15(11-16)13-24/h1-2,4,7-10,12,15-16H,3,5-6,11,13-14,24H2.
What are the key properties of 3-[[3-(aminomethyl)cyclohexyl]methyl]-2-(3-chlorophenyl)quinazolin-4-one?
3-[[3-(aminomethyl)cyclohexyl]methyl]-2-(3-chlorophenyl)quinazolin-4-one has a molecular weight of 381.91 g/mol, XLogP of 4.48, 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]-2-(3-chlorophenyl)quinazolin-4-one is sourced from PubChem (CID 142655017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).