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

C22H23Cl2N3O — CID 22058136

IUPAC3-[[3-(aminomethyl)cyclohexyl]methyl]-7-chloro-2-(3-chlorophenyl)quinazolin-4-one
SMILESNCC1CCCC(Cn2c(-c3cccc(Cl)c3)nc3cc(Cl)ccc3c2=O)C1
InChIInChI=1S/C22H23Cl2N3O/c23-17-6-2-5-16(10-17)21-26-20-11-18(24)7-8-19(20)22(28)27(21)13-15-4-1-3-14(9-15)12-25/h2,5-8,10-11,14-15H,1,3-4,9,12-13,25H2
InChIKeyJCIIRVJMIAUHKP-UHFFFAOYSA-N
MW416.35 g/mol
LogP5.14
Rot. Bonds4

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

3-[[3-(aminomethyl)cyclohexyl]methyl]-7-chloro-2-(3-chlorophenyl)quinazolin-4-one (PubChem CID 22058136) has the molecular formula C22H23Cl2N3O and a molecular weight of 416.35 g/mol. Its IUPAC name is 3-[[3-(aminomethyl)cyclohexyl]methyl]-7-chloro-2-(3-chlorophenyl)quinazolin-4-one.

Molecular Properties

Compound Name3-[[3-(aminomethyl)cyclohexyl]methyl]-7-chloro-2-(3-chlorophenyl)quinazolin-4-one
PubChem CID22058136
Molecular FormulaC22H23Cl2N3O
Molecular Weight416.35 g/mol
Exact Mass415.12
IUPAC Name3-[[3-(aminomethyl)cyclohexyl]methyl]-7-chloro-2-(3-chlorophenyl)quinazolin-4-one
SMILESNCC1CCCC(Cn2c(-c3cccc(Cl)c3)nc3cc(Cl)ccc3c2=O)C1
InChIInChI=1S/C22H23Cl2N3O/c23-17-6-2-5-16(10-17)21-26-20-11-18(24)7-8-19(20)22(28)27(21)13-15-4-1-3-14(9-15)12-25/h2,5-8,10-11,14-15H,1,3-4,9,12-13,25H2
InChIKeyJCIIRVJMIAUHKP-UHFFFAOYSA-N
XLogP5.14
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.35
LogP ≤ 55.14
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]-7-chloro-2-(3-chlorophenyl)quinazolin-4-one?
The IUPAC name of 3-[[3-(aminomethyl)cyclohexyl]methyl]-7-chloro-2-(3-chlorophenyl)quinazolin-4-one (CID 22058136) is 3-[[3-(aminomethyl)cyclohexyl]methyl]-7-chloro-2-(3-chlorophenyl)quinazolin-4-one.
What is the SMILES notation for 3-[[3-(aminomethyl)cyclohexyl]methyl]-7-chloro-2-(3-chlorophenyl)quinazolin-4-one?
The canonical SMILES for 3-[[3-(aminomethyl)cyclohexyl]methyl]-7-chloro-2-(3-chlorophenyl)quinazolin-4-one is NCC1CCCC(Cn2c(-c3cccc(Cl)c3)nc3cc(Cl)ccc3c2=O)C1.
What is the InChIKey of 3-[[3-(aminomethyl)cyclohexyl]methyl]-7-chloro-2-(3-chlorophenyl)quinazolin-4-one?
The InChIKey is JCIIRVJMIAUHKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2N3O/c23-17-6-2-5-16(10-17)21-26-20-11-18(24)7-8-19(20)22(28)27(21)13-15-4-1-3-14(9-15)12-25/h2,5-8,10-11,14-15H,1,3-4,9,12-13,25H2.
What are the key properties of 3-[[3-(aminomethyl)cyclohexyl]methyl]-7-chloro-2-(3-chlorophenyl)quinazolin-4-one?
3-[[3-(aminomethyl)cyclohexyl]methyl]-7-chloro-2-(3-chlorophenyl)quinazolin-4-one has a molecular weight of 416.35 g/mol, XLogP of 5.14, 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-(3-chlorophenyl)quinazolin-4-one is sourced from PubChem (CID 22058136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).