2-(chloromethyl)-3-[3-(diethylamino)propyl]quinazolin-4-one

C16H22ClN3O — CID 61064400

IUPAC2-(chloromethyl)-3-[3-(diethylamino)propyl]quinazolin-4-one
SMILESCCN(CC)CCCn1c(CCl)nc2ccccc2c1=O
InChIInChI=1S/C16H22ClN3O/c1-3-19(4-2)10-7-11-20-15(12-17)18-14-9-6-5-8-13(14)16(20)21/h5-6,8-9H,3-4,7,10-12H2,1-2H3
InChIKeyHSHVNXXQEWUUQZ-UHFFFAOYSA-N
MW307.82 g/mol
LogP2.87
Rot. Bonds7

About 2-(chloromethyl)-3-[3-(diethylamino)propyl]quinazolin-4-one

2-(chloromethyl)-3-[3-(diethylamino)propyl]quinazolin-4-one (PubChem CID 61064400) has the molecular formula C16H22ClN3O and a molecular weight of 307.82 g/mol. Its IUPAC name is 2-(chloromethyl)-3-[3-(diethylamino)propyl]quinazolin-4-one.

Molecular Properties

Compound Name2-(chloromethyl)-3-[3-(diethylamino)propyl]quinazolin-4-one
PubChem CID61064400
Molecular FormulaC16H22ClN3O
Molecular Weight307.82 g/mol
Exact Mass307.15
IUPAC Name2-(chloromethyl)-3-[3-(diethylamino)propyl]quinazolin-4-one
SMILESCCN(CC)CCCn1c(CCl)nc2ccccc2c1=O
InChIInChI=1S/C16H22ClN3O/c1-3-19(4-2)10-7-11-20-15(12-17)18-14-9-6-5-8-13(14)16(20)21/h5-6,8-9H,3-4,7,10-12H2,1-2H3
InChIKeyHSHVNXXQEWUUQZ-UHFFFAOYSA-N
XLogP2.87
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.82
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-[2-(chloromethyl)benzimidazol-1-yl]-N,N-diethylpropan-1-amine
CID 29075881
3-[3-(diethylamino)propyl]-2-phenylquinazolin-4-one
CID 23736145
2-(chloromethyl)-3-(4,4,4-trifluorobutyl)quinazolin-4-one
CID 115521867
3-(3-chloropropyl)-2-ethylquinazolin-4-one
CID 59723865
6-[3-(diethylamino)propyl]benzimidazolo[2,1-b]quinazolin-12-one
CID 10936974
3-[2-(chloromethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]-N,N-diethylpropan-1-amine
CID 81136219
2-ethyl-3-pentylquinazolin-4-one
CID 529110
(2R)-2-[3-[3-(diethylamino)propyl]-4-oxoquinazolin-2-yl]sulfanylpropanenitrile
CID 9375491
methyl 3-[2-(chloromethyl)-4-oxoquinazolin-3-yl]propanoate
CID 61295376
N-[2-[2-(chloromethyl)-4-oxoquinazolin-3-yl]ethyl]methanesulfonamide
CID 61063730
2-benzyl-3-butylquinazolin-4-one
CID 12563436
N-tert-butyl-2-[3-[3-(diethylamino)propyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 9375437

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-3-[3-(diethylamino)propyl]quinazolin-4-one?
The IUPAC name of 2-(chloromethyl)-3-[3-(diethylamino)propyl]quinazolin-4-one (CID 61064400) is 2-(chloromethyl)-3-[3-(diethylamino)propyl]quinazolin-4-one.
What is the SMILES notation for 2-(chloromethyl)-3-[3-(diethylamino)propyl]quinazolin-4-one?
The canonical SMILES for 2-(chloromethyl)-3-[3-(diethylamino)propyl]quinazolin-4-one is CCN(CC)CCCn1c(CCl)nc2ccccc2c1=O.
What is the InChIKey of 2-(chloromethyl)-3-[3-(diethylamino)propyl]quinazolin-4-one?
The InChIKey is HSHVNXXQEWUUQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O/c1-3-19(4-2)10-7-11-20-15(12-17)18-14-9-6-5-8-13(14)16(20)21/h5-6,8-9H,3-4,7,10-12H2,1-2H3.
What are the key properties of 2-(chloromethyl)-3-[3-(diethylamino)propyl]quinazolin-4-one?
2-(chloromethyl)-3-[3-(diethylamino)propyl]quinazolin-4-one has a molecular weight of 307.82 g/mol, XLogP of 2.87, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-3-[3-(diethylamino)propyl]quinazolin-4-one is sourced from PubChem (CID 61064400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).