3-[[3-(aminomethyl)cyclohexyl]methyl]-2-(1-benzofuran-5-yl)quinazolin-4-one

C24H25N3O2 — CID 22058130

IUPAC3-[[3-(aminomethyl)cyclohexyl]methyl]-2-(1-benzofuran-5-yl)quinazolin-4-one
SMILESNCC1CCCC(Cn2c(-c3ccc4occc4c3)nc3ccccc3c2=O)C1
InChIInChI=1S/C24H25N3O2/c25-14-16-4-3-5-17(12-16)15-27-23(19-8-9-22-18(13-19)10-11-29-22)26-21-7-2-1-6-20(21)24(27)28/h1-2,6-11,13,16-17H,3-5,12,14-15,25H2
InChIKeyKPBRYYQDXPOXEQ-UHFFFAOYSA-N
MW387.48 g/mol
LogP4.57
Rot. Bonds4

About 3-[[3-(aminomethyl)cyclohexyl]methyl]-2-(1-benzofuran-5-yl)quinazolin-4-one

3-[[3-(aminomethyl)cyclohexyl]methyl]-2-(1-benzofuran-5-yl)quinazolin-4-one (PubChem CID 22058130) has the molecular formula C24H25N3O2 and a molecular weight of 387.48 g/mol. Its IUPAC name is 3-[[3-(aminomethyl)cyclohexyl]methyl]-2-(1-benzofuran-5-yl)quinazolin-4-one.

Molecular Properties

Compound Name3-[[3-(aminomethyl)cyclohexyl]methyl]-2-(1-benzofuran-5-yl)quinazolin-4-one
PubChem CID22058130
Molecular FormulaC24H25N3O2
Molecular Weight387.48 g/mol
Exact Mass387.19
IUPAC Name3-[[3-(aminomethyl)cyclohexyl]methyl]-2-(1-benzofuran-5-yl)quinazolin-4-one
SMILESNCC1CCCC(Cn2c(-c3ccc4occc4c3)nc3ccccc3c2=O)C1
InChIInChI=1S/C24H25N3O2/c25-14-16-4-3-5-17(12-16)15-27-23(19-8-9-22-18(13-19)10-11-29-22)26-21-7-2-1-6-20(21)24(27)28/h1-2,6-11,13,16-17H,3-5,12,14-15,25H2
InChIKeyKPBRYYQDXPOXEQ-UHFFFAOYSA-N
XLogP4.57
TPSA74.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(aminomethyl)cyclohexyl]methyl]-2-(1-benzofuran-5-yl)quinazolin-4-one?
The IUPAC name of 3-[[3-(aminomethyl)cyclohexyl]methyl]-2-(1-benzofuran-5-yl)quinazolin-4-one (CID 22058130) is 3-[[3-(aminomethyl)cyclohexyl]methyl]-2-(1-benzofuran-5-yl)quinazolin-4-one.
What is the SMILES notation for 3-[[3-(aminomethyl)cyclohexyl]methyl]-2-(1-benzofuran-5-yl)quinazolin-4-one?
The canonical SMILES for 3-[[3-(aminomethyl)cyclohexyl]methyl]-2-(1-benzofuran-5-yl)quinazolin-4-one is NCC1CCCC(Cn2c(-c3ccc4occc4c3)nc3ccccc3c2=O)C1.
What is the InChIKey of 3-[[3-(aminomethyl)cyclohexyl]methyl]-2-(1-benzofuran-5-yl)quinazolin-4-one?
The InChIKey is KPBRYYQDXPOXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O2/c25-14-16-4-3-5-17(12-16)15-27-23(19-8-9-22-18(13-19)10-11-29-22)26-21-7-2-1-6-20(21)24(27)28/h1-2,6-11,13,16-17H,3-5,12,14-15,25H2.
What are the key properties of 3-[[3-(aminomethyl)cyclohexyl]methyl]-2-(1-benzofuran-5-yl)quinazolin-4-one?
3-[[3-(aminomethyl)cyclohexyl]methyl]-2-(1-benzofuran-5-yl)quinazolin-4-one has a molecular weight of 387.48 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(aminomethyl)cyclohexyl]methyl]-2-(1-benzofuran-5-yl)quinazolin-4-one is sourced from PubChem (CID 22058130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).