(2S)-N-(4-chlorophenyl)-2-(4-oxoquinazolin-3-yl)butanamide

C18H16ClN3O2 — CID 7633398

IUPAC(2S)-N-(4-chlorophenyl)-2-(4-oxoquinazolin-3-yl)butanamide
SMILESCC[C@@H](C(=O)Nc1ccc(Cl)cc1)n1cnc2ccccc2c1=O
InChIInChI=1S/C18H16ClN3O2/c1-2-16(17(23)21-13-9-7-12(19)8-10-13)22-11-20-15-6-4-3-5-14(15)18(22)24/h3-11,16H,2H2,1H3,(H,21,23)/t16-/m0/s1
InChIKeyREZNIUASIRGKFD-INIZCTEOSA-N
MW341.80 g/mol
LogP3.64
Rot. Bonds4

About (2S)-N-(4-chlorophenyl)-2-(4-oxoquinazolin-3-yl)butanamide

(2S)-N-(4-chlorophenyl)-2-(4-oxoquinazolin-3-yl)butanamide (PubChem CID 7633398) has the molecular formula C18H16ClN3O2 and a molecular weight of 341.80 g/mol. Its IUPAC name is (2S)-N-(4-chlorophenyl)-2-(4-oxoquinazolin-3-yl)butanamide.

Molecular Properties

Compound Name(2S)-N-(4-chlorophenyl)-2-(4-oxoquinazolin-3-yl)butanamide
PubChem CID7633398
Molecular FormulaC18H16ClN3O2
Molecular Weight341.80 g/mol
Exact Mass341.09
IUPAC Name(2S)-N-(4-chlorophenyl)-2-(4-oxoquinazolin-3-yl)butanamide
SMILESCC[C@@H](C(=O)Nc1ccc(Cl)cc1)n1cnc2ccccc2c1=O
InChIInChI=1S/C18H16ClN3O2/c1-2-16(17(23)21-13-9-7-12(19)8-10-13)22-11-20-15-6-4-3-5-14(15)18(22)24/h3-11,16H,2H2,1H3,(H,21,23)/t16-/m0/s1
InChIKeyREZNIUASIRGKFD-INIZCTEOSA-N
XLogP3.64
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.80
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(4-oxoquinazolin-3-yl)-N-(4-propan-2-ylphenyl)butanamide
CID 7579540
(2S)-2-(4-oxoquinazolin-3-yl)-N-(4-propan-2-ylphenyl)butanamide
CID 7579532
(2R)-N-(3,4-dichlorophenyl)-2-(4-oxoquinazolin-3-yl)butanamide
CID 7596180
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4-oxoquinazolin-3-yl)butanamide
CID 4905863
(2R)-N-(2,4-difluorophenyl)-2-(4-oxoquinazolin-3-yl)butanamide
CID 7631288
methyl 4,5-dimethoxy-2-[2-(4-oxoquinazolin-3-yl)butanoylamino]benzoate
CID 4870852
N-(3-chloro-4-fluorophenyl)-3-methyl-2-(4-oxoquinazolin-3-yl)butanamide
CID 4871403
(2S)-N-(4-bromophenyl)-2-(4-oxoquinazolin-3-yl)propanamide
CID 1323660
(2S)-N-(4-fluorophenyl)-3-methyl-2-(4-oxoquinazolin-3-yl)butanamide
CID 7632851
(3S)-4-oxo-3-[[(2S)-2-(4-oxoquinazolin-3-yl)butanoyl]amino]-5-(2,3,6-trifluorophenoxy)pentanoic acid
CID 10255052
(2S)-N-(4-methylphenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)butanamide
CID 94069465
N-(4-methylphenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)butanamide
CID 50761015

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-chlorophenyl)-2-(4-oxoquinazolin-3-yl)butanamide?
The IUPAC name of (2S)-N-(4-chlorophenyl)-2-(4-oxoquinazolin-3-yl)butanamide (CID 7633398) is (2S)-N-(4-chlorophenyl)-2-(4-oxoquinazolin-3-yl)butanamide.
What is the SMILES notation for (2S)-N-(4-chlorophenyl)-2-(4-oxoquinazolin-3-yl)butanamide?
The canonical SMILES for (2S)-N-(4-chlorophenyl)-2-(4-oxoquinazolin-3-yl)butanamide is CC[C@@H](C(=O)Nc1ccc(Cl)cc1)n1cnc2ccccc2c1=O.
What is the InChIKey of (2S)-N-(4-chlorophenyl)-2-(4-oxoquinazolin-3-yl)butanamide?
The InChIKey is REZNIUASIRGKFD-INIZCTEOSA-N. The full InChI is InChI=1S/C18H16ClN3O2/c1-2-16(17(23)21-13-9-7-12(19)8-10-13)22-11-20-15-6-4-3-5-14(15)18(22)24/h3-11,16H,2H2,1H3,(H,21,23)/t16-/m0/s1.
What are the key properties of (2S)-N-(4-chlorophenyl)-2-(4-oxoquinazolin-3-yl)butanamide?
(2S)-N-(4-chlorophenyl)-2-(4-oxoquinazolin-3-yl)butanamide has a molecular weight of 341.80 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-chlorophenyl)-2-(4-oxoquinazolin-3-yl)butanamide is sourced from PubChem (CID 7633398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).