1-[(4-chlorophenyl)methyl]-2,2-diethyl-3H-quinazolin-4-one

C19H21ClN2O — CID 126962533

IUPAC1-[(4-chlorophenyl)methyl]-2,2-diethyl-3H-quinazolin-4-one
SMILESCCC1(CC)NC(=O)c2ccccc2N1Cc1ccc(Cl)cc1
InChIInChI=1S/C19H21ClN2O/c1-3-19(4-2)21-18(23)16-7-5-6-8-17(16)22(19)13-14-9-11-15(20)12-10-14/h5-12H,3-4,13H2,1-2H3,(H,21,23)
InChIKeyMTRUKVTYUJZKFM-UHFFFAOYSA-N
MW328.84 g/mol
LogP4.61
Rot. Bonds4

About 1-[(4-chlorophenyl)methyl]-2,2-diethyl-3H-quinazolin-4-one

1-[(4-chlorophenyl)methyl]-2,2-diethyl-3H-quinazolin-4-one (PubChem CID 126962533) has the molecular formula C19H21ClN2O and a molecular weight of 328.84 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-2,2-diethyl-3H-quinazolin-4-one.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-2,2-diethyl-3H-quinazolin-4-one
PubChem CID126962533
Molecular FormulaC19H21ClN2O
Molecular Weight328.84 g/mol
Exact Mass328.13
IUPAC Name1-[(4-chlorophenyl)methyl]-2,2-diethyl-3H-quinazolin-4-one
SMILESCCC1(CC)NC(=O)c2ccccc2N1Cc1ccc(Cl)cc1
InChIInChI=1S/C19H21ClN2O/c1-3-19(4-2)21-18(23)16-7-5-6-8-17(16)22(19)13-14-9-11-15(20)12-10-14/h5-12H,3-4,13H2,1-2H3,(H,21,23)
InChIKeyMTRUKVTYUJZKFM-UHFFFAOYSA-N
XLogP4.61
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.84
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-2,2-diethyl-3H-quinazolin-4-one?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-2,2-diethyl-3H-quinazolin-4-one (CID 126962533) is 1-[(4-chlorophenyl)methyl]-2,2-diethyl-3H-quinazolin-4-one.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-2,2-diethyl-3H-quinazolin-4-one?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-2,2-diethyl-3H-quinazolin-4-one is CCC1(CC)NC(=O)c2ccccc2N1Cc1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-2,2-diethyl-3H-quinazolin-4-one?
The InChIKey is MTRUKVTYUJZKFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O/c1-3-19(4-2)21-18(23)16-7-5-6-8-17(16)22(19)13-14-9-11-15(20)12-10-14/h5-12H,3-4,13H2,1-2H3,(H,21,23).
What are the key properties of 1-[(4-chlorophenyl)methyl]-2,2-diethyl-3H-quinazolin-4-one?
1-[(4-chlorophenyl)methyl]-2,2-diethyl-3H-quinazolin-4-one has a molecular weight of 328.84 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-2,2-diethyl-3H-quinazolin-4-one is sourced from PubChem (CID 126962533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).