2-benzoyl-N-butyl-3-(4-chlorophenyl)-4H-quinazoline-4-carboxamide

C26H24ClN3O2 — CID 139224863

IUPAC2-benzoyl-N-butyl-3-(4-chlorophenyl)-4H-quinazoline-4-carboxamide
SMILESCCCCNC(=O)C1c2ccccc2N=C(C(=O)c2ccccc2)N1c1ccc(Cl)cc1
InChIInChI=1S/C26H24ClN3O2/c1-2-3-17-28-26(32)23-21-11-7-8-12-22(21)29-25(24(31)18-9-5-4-6-10-18)30(23)20-15-13-19(27)14-16-20/h4-16,23H,2-3,17H2,1H3,(H,28,32)
InChIKeyFTJDTMMDZPOUSL-UHFFFAOYSA-N
MW445.95 g/mol
LogP5.73
Rot. Bonds7

About 2-benzoyl-N-butyl-3-(4-chlorophenyl)-4H-quinazoline-4-carboxamide

2-benzoyl-N-butyl-3-(4-chlorophenyl)-4H-quinazoline-4-carboxamide (PubChem CID 139224863) has the molecular formula C26H24ClN3O2 and a molecular weight of 445.95 g/mol. Its IUPAC name is 2-benzoyl-N-butyl-3-(4-chlorophenyl)-4H-quinazoline-4-carboxamide.

Molecular Properties

Compound Name2-benzoyl-N-butyl-3-(4-chlorophenyl)-4H-quinazoline-4-carboxamide
PubChem CID139224863
Molecular FormulaC26H24ClN3O2
Molecular Weight445.95 g/mol
Exact Mass445.16
IUPAC Name2-benzoyl-N-butyl-3-(4-chlorophenyl)-4H-quinazoline-4-carboxamide
SMILESCCCCNC(=O)C1c2ccccc2N=C(C(=O)c2ccccc2)N1c1ccc(Cl)cc1
InChIInChI=1S/C26H24ClN3O2/c1-2-3-17-28-26(32)23-21-11-7-8-12-22(21)29-25(24(31)18-9-5-4-6-10-18)30(23)20-15-13-19(27)14-16-20/h4-16,23H,2-3,17H2,1H3,(H,28,32)
InChIKeyFTJDTMMDZPOUSL-UHFFFAOYSA-N
XLogP5.73
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.95
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-2-(N-(4-chlorobenzoyl)anilino)-3-ethyl-4H-quinazoline-4-carboxamide
CID 45277116
N-butyl-3-(4-chlorophenyl)-4-(2-methylphenyl)-2,3-dihydroazete-2-carboxamide
CID 102005348
(2S,3R,4S)-1-benzoyl-N-butyl-3,4-dihydroxypyrrolidine-2-carboxamide
CID 11266759
2-[2-(4-chlorophenyl)-2-methylpropyl]-N-(3-fluoropropyl)-3-oxo-1H-isoindole-1-carboxamide
CID 127031270
(2R,3S)-N-butyl-4-(3-chlorophenyl)-3-(4-chlorophenyl)-2,3-dihydroazete-2-carboxamide
CID 102092813
(2S,3R)-N-butyl-4-(3-chlorophenyl)-3-(4-chlorophenyl)-2,3-dihydroazete-2-carboxamide
CID 102092814
N-butyl-5-(4-chlorophenyl)-2-phenyl-1,3-oxazole-4-carboxamide
CID 53382909
N-butyl-3-oxo-4-(2-phenylethyl)-5H-1,4-benzoxazepine-5-carboxamide
CID 53300177
2-(4-chlorophenyl)-N-[(4-methylphenyl)sulfonylmethyl]-3-oxo-1H-isoindole-1-carboxamide
CID 166071198
N-hexyl-2,3-dihydro-1H-indole-3-carboxamide
CID 80565289
2-[N-(butylcarbamoyl)-4-chloroanilino]acetic acid
CID 60830139
(3R)-1-(4-chlorophenyl)-2-oxo-N-(3-phenylpropyl)pyrrolidine-3-carboxamide
CID 95056108

Frequently Asked Questions

What is the IUPAC name of 2-benzoyl-N-butyl-3-(4-chlorophenyl)-4H-quinazoline-4-carboxamide?
The IUPAC name of 2-benzoyl-N-butyl-3-(4-chlorophenyl)-4H-quinazoline-4-carboxamide (CID 139224863) is 2-benzoyl-N-butyl-3-(4-chlorophenyl)-4H-quinazoline-4-carboxamide.
What is the SMILES notation for 2-benzoyl-N-butyl-3-(4-chlorophenyl)-4H-quinazoline-4-carboxamide?
The canonical SMILES for 2-benzoyl-N-butyl-3-(4-chlorophenyl)-4H-quinazoline-4-carboxamide is CCCCNC(=O)C1c2ccccc2N=C(C(=O)c2ccccc2)N1c1ccc(Cl)cc1.
What is the InChIKey of 2-benzoyl-N-butyl-3-(4-chlorophenyl)-4H-quinazoline-4-carboxamide?
The InChIKey is FTJDTMMDZPOUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O2/c1-2-3-17-28-26(32)23-21-11-7-8-12-22(21)29-25(24(31)18-9-5-4-6-10-18)30(23)20-15-13-19(27)14-16-20/h4-16,23H,2-3,17H2,1H3,(H,28,32).
What are the key properties of 2-benzoyl-N-butyl-3-(4-chlorophenyl)-4H-quinazoline-4-carboxamide?
2-benzoyl-N-butyl-3-(4-chlorophenyl)-4H-quinazoline-4-carboxamide has a molecular weight of 445.95 g/mol, XLogP of 5.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyl-N-butyl-3-(4-chlorophenyl)-4H-quinazoline-4-carboxamide is sourced from PubChem (CID 139224863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).