3-benzyl-7-chloro-2-[1-(2-methylpropylamino)propyl]quinazolin-4-one

C22H26ClN3O — CID 20785808

IUPAC3-benzyl-7-chloro-2-[1-(2-methylpropylamino)propyl]quinazolin-4-one
SMILESCCC(NCC(C)C)c1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1
InChIInChI=1S/C22H26ClN3O/c1-4-19(24-13-15(2)3)21-25-20-12-17(23)10-11-18(20)22(27)26(21)14-16-8-6-5-7-9-16/h5-12,15,19,24H,4,13-14H2,1-3H3
InChIKeyKGQQZDCGOGRCOU-UHFFFAOYSA-N
MW383.92 g/mol
LogP4.79
Rot. Bonds7

About 3-benzyl-7-chloro-2-[1-(2-methylpropylamino)propyl]quinazolin-4-one

3-benzyl-7-chloro-2-[1-(2-methylpropylamino)propyl]quinazolin-4-one (PubChem CID 20785808) has the molecular formula C22H26ClN3O and a molecular weight of 383.92 g/mol. Its IUPAC name is 3-benzyl-7-chloro-2-[1-(2-methylpropylamino)propyl]quinazolin-4-one.

Molecular Properties

Compound Name3-benzyl-7-chloro-2-[1-(2-methylpropylamino)propyl]quinazolin-4-one
PubChem CID20785808
Molecular FormulaC22H26ClN3O
Molecular Weight383.92 g/mol
Exact Mass383.18
IUPAC Name3-benzyl-7-chloro-2-[1-(2-methylpropylamino)propyl]quinazolin-4-one
SMILESCCC(NCC(C)C)c1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1
InChIInChI=1S/C22H26ClN3O/c1-4-19(24-13-15(2)3)21-25-20-12-17(23)10-11-18(20)22(27)26(21)14-16-8-6-5-7-9-16/h5-12,15,19,24H,4,13-14H2,1-3H3
InChIKeyKGQQZDCGOGRCOU-UHFFFAOYSA-N
XLogP4.79
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.92
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-benzyl-2-[(1S)-1-(2-methylpropylamino)ethyl]quinazolin-4-one
CID 769323
2-(1-amino-2-methylpropyl)-3-benzyl-7-chloroquinazolin-4-one
CID 22238798
3-benzyl-2-[(1S)-1-(benzylamino)propyl]quinazolin-4-one
CID 1051972
7-chloro-3-methyl-2-[(1R)-1-(2-methylpropylamino)ethyl]quinazolin-4-one
CID 769633
3-(2-methoxyethyl)-2-[(1R)-1-(2-methylpropylamino)propyl]quinazolin-4-one
CID 7365393
7-chloro-3-ethyl-2-[(1R)-1-(hexylamino)propyl]quinazolin-4-one
CID 7415245
3-benzyl-2-[(1R)-1-(ethylamino)ethyl]quinazolin-4-one
CID 769316
2-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-bromo-N,N-dimethylacetamide;ethane
CID 143056327
2-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)sulfanyl-N-[(1S)-1-phenylethyl]acetamide
CID 2087664
tert-butyl N-[1-[[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]amino]-2-methylpropan-2-yl]carbamate
CID 69074256
propan-2-yl 2-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)acetate
CID 174510963
3-benzyl-2-[1-(4-benzyl-7-oxo-1,4-diazepan-1-yl)-2-methylpropyl]-7-chloroquinazolin-4-one
CID 10256409

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-chloro-2-[1-(2-methylpropylamino)propyl]quinazolin-4-one?
The IUPAC name of 3-benzyl-7-chloro-2-[1-(2-methylpropylamino)propyl]quinazolin-4-one (CID 20785808) is 3-benzyl-7-chloro-2-[1-(2-methylpropylamino)propyl]quinazolin-4-one.
What is the SMILES notation for 3-benzyl-7-chloro-2-[1-(2-methylpropylamino)propyl]quinazolin-4-one?
The canonical SMILES for 3-benzyl-7-chloro-2-[1-(2-methylpropylamino)propyl]quinazolin-4-one is CCC(NCC(C)C)c1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1.
What is the InChIKey of 3-benzyl-7-chloro-2-[1-(2-methylpropylamino)propyl]quinazolin-4-one?
The InChIKey is KGQQZDCGOGRCOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O/c1-4-19(24-13-15(2)3)21-25-20-12-17(23)10-11-18(20)22(27)26(21)14-16-8-6-5-7-9-16/h5-12,15,19,24H,4,13-14H2,1-3H3.
What are the key properties of 3-benzyl-7-chloro-2-[1-(2-methylpropylamino)propyl]quinazolin-4-one?
3-benzyl-7-chloro-2-[1-(2-methylpropylamino)propyl]quinazolin-4-one has a molecular weight of 383.92 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-chloro-2-[1-(2-methylpropylamino)propyl]quinazolin-4-one is sourced from PubChem (CID 20785808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).