2-[[2-(azepan-1-ylmethyl)phenyl]methylamino]-3H-quinazolin-4-one

C22H26N4O — CID 137251073

IUPAC2-[[2-(azepan-1-ylmethyl)phenyl]methylamino]-3H-quinazolin-4-one
SMILESO=c1[nH]c(NCc2ccccc2CN2CCCCCC2)nc2ccccc12
InChIInChI=1S/C22H26N4O/c27-21-19-11-5-6-12-20(19)24-22(25-21)23-15-17-9-3-4-10-18(17)16-26-13-7-1-2-8-14-26/h3-6,9-12H,1-2,7-8,13-16H2,(H2,23,24,25,27)
InChIKeyAISOSZTXVSBAOI-UHFFFAOYSA-N
MW362.48 g/mol
LogP3.91
Rot. Bonds5

About 2-[[2-(azepan-1-ylmethyl)phenyl]methylamino]-3H-quinazolin-4-one

2-[[2-(azepan-1-ylmethyl)phenyl]methylamino]-3H-quinazolin-4-one (PubChem CID 137251073) has the molecular formula C22H26N4O and a molecular weight of 362.48 g/mol. Its IUPAC name is 2-[[2-(azepan-1-ylmethyl)phenyl]methylamino]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[2-(azepan-1-ylmethyl)phenyl]methylamino]-3H-quinazolin-4-one
PubChem CID137251073
Molecular FormulaC22H26N4O
Molecular Weight362.48 g/mol
Exact Mass362.21
IUPAC Name2-[[2-(azepan-1-ylmethyl)phenyl]methylamino]-3H-quinazolin-4-one
SMILESO=c1[nH]c(NCc2ccccc2CN2CCCCCC2)nc2ccccc12
InChIInChI=1S/C22H26N4O/c27-21-19-11-5-6-12-20(19)24-22(25-21)23-15-17-9-3-4-10-18(17)16-26-13-7-1-2-8-14-26/h3-6,9-12H,1-2,7-8,13-16H2,(H2,23,24,25,27)
InChIKeyAISOSZTXVSBAOI-UHFFFAOYSA-N
XLogP3.91
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(piperidin-1-ylmethyl)-3H-quinazolin-4-one
CID 135420435
2-(pyrrolidin-1-ylmethyl)-3H-quinazolin-4-one
CID 135612889
2-(2-morpholin-4-ylethylamino)-3H-quinazolin-4-one
CID 136779605
2-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]-3H-quinazolin-4-one
CID 137264057
6-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methylamino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137274788
2-(propylamino)-3H-quinazolin-4-one
CID 135439661
2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]-3H-quinazolin-4-one
CID 137264486
2-[[4-(dimethylamino)phenyl]methylamino]-3H-quinazolin-4-one
CID 137264078
2-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3H-quinazolin-4-one
CID 137266058
1-phenyl-6-[(2-piperidin-1-ylphenyl)methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137262155
2-[2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl)ethylamino]-3H-quinazolin-4-one
CID 137264176
2-[4-[5-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]-3H-quinazolin-4-one
CID 168553356

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(azepan-1-ylmethyl)phenyl]methylamino]-3H-quinazolin-4-one?
The IUPAC name of 2-[[2-(azepan-1-ylmethyl)phenyl]methylamino]-3H-quinazolin-4-one (CID 137251073) is 2-[[2-(azepan-1-ylmethyl)phenyl]methylamino]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[2-(azepan-1-ylmethyl)phenyl]methylamino]-3H-quinazolin-4-one?
The canonical SMILES for 2-[[2-(azepan-1-ylmethyl)phenyl]methylamino]-3H-quinazolin-4-one is O=c1[nH]c(NCc2ccccc2CN2CCCCCC2)nc2ccccc12.
What is the InChIKey of 2-[[2-(azepan-1-ylmethyl)phenyl]methylamino]-3H-quinazolin-4-one?
The InChIKey is AISOSZTXVSBAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O/c27-21-19-11-5-6-12-20(19)24-22(25-21)23-15-17-9-3-4-10-18(17)16-26-13-7-1-2-8-14-26/h3-6,9-12H,1-2,7-8,13-16H2,(H2,23,24,25,27).
What are the key properties of 2-[[2-(azepan-1-ylmethyl)phenyl]methylamino]-3H-quinazolin-4-one?
2-[[2-(azepan-1-ylmethyl)phenyl]methylamino]-3H-quinazolin-4-one has a molecular weight of 362.48 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(azepan-1-ylmethyl)phenyl]methylamino]-3H-quinazolin-4-one is sourced from PubChem (CID 137251073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).