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

C26H24ClN3O2 — CID 139224864

IUPAC2-benzoyl-N-tert-butyl-3-(3-chlorophenyl)-4H-quinazoline-4-carboxamide
SMILESCC(C)(C)NC(=O)C1c2ccccc2N=C(C(=O)c2ccccc2)N1c1cccc(Cl)c1
InChIInChI=1S/C26H24ClN3O2/c1-26(2,3)29-25(32)22-20-14-7-8-15-21(20)28-24(23(31)17-10-5-4-6-11-17)30(22)19-13-9-12-18(27)16-19/h4-16,22H,1-3H3,(H,29,32)
InChIKeyVBWCWCMSPDUXEJ-UHFFFAOYSA-N
MW445.95 g/mol
LogP5.73
Rot. Bonds4

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

2-benzoyl-N-tert-butyl-3-(3-chlorophenyl)-4H-quinazoline-4-carboxamide (PubChem CID 139224864) has the molecular formula C26H24ClN3O2 and a molecular weight of 445.95 g/mol. Its IUPAC name is 2-benzoyl-N-tert-butyl-3-(3-chlorophenyl)-4H-quinazoline-4-carboxamide.

Molecular Properties

Compound Name2-benzoyl-N-tert-butyl-3-(3-chlorophenyl)-4H-quinazoline-4-carboxamide
PubChem CID139224864
Molecular FormulaC26H24ClN3O2
Molecular Weight445.95 g/mol
Exact Mass445.16
IUPAC Name2-benzoyl-N-tert-butyl-3-(3-chlorophenyl)-4H-quinazoline-4-carboxamide
SMILESCC(C)(C)NC(=O)C1c2ccccc2N=C(C(=O)c2ccccc2)N1c1cccc(Cl)c1
InChIInChI=1S/C26H24ClN3O2/c1-26(2,3)29-25(32)22-20-14-7-8-15-21(20)28-24(23(31)17-10-5-4-6-11-17)30(22)19-13-9-12-18(27)16-19/h4-16,22H,1-3H3,(H,29,32)
InChIKeyVBWCWCMSPDUXEJ-UHFFFAOYSA-N
XLogP5.73
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

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

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Related Compounds

2-benzoyl-N-butyl-3-(4-chlorophenyl)-4H-quinazoline-4-carboxamide
CID 139224863
N-tert-butyl-2-(N-(4-chlorobenzoyl)anilino)-3-ethyl-4H-quinazoline-4-carboxamide
CID 45277116
N-tert-butyl-2-(4-chlorophenyl)-5-oxo-4-phenyl-3H-1,4-benzodiazepine-3-carboxamide
CID 155677442
(3Z)-4-benzoyl-3-benzylidene-N-tert-butyl-2-phenyl-5H-1,4-benzodiazepine-5-carboxamide
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N-tert-butyl-1-(3-chlorophenyl)piperidine-4-carboxamide
CID 17152865
(3Z)-4-acetyl-N-tert-butyl-3-[(4-fluorophenyl)methylidene]-2-phenyl-5H-1,4-benzodiazepine-5-carboxamide
CID 132990616
benzoic acid;3-chlorobenzoic acid
CID 162034638
N-tert-butyl-2-methyl-4H-3,1-benzoxazine-4-carboxamide
CID 102421239
N-tert-butyl-6-chloro-3-oxo-2-[(1R)-1-phenylethyl]-1H-isoindole-1-carboxamide
CID 68774576
N-tert-butyl-2-[4-(3-chlorophenyl)piperazine-1-carbonyl]cyclopropane-1-carboxamide
CID 109139071
[2-(2-tert-butylcyclopenta-2,4-dien-1-yl)-5-chlorophenyl]-phenylmethanone
CID 154426541
tetrakis(3-chlorobenzoic acid);bis(rhodium)
CID 11967271

Frequently Asked Questions

What is the IUPAC name of 2-benzoyl-N-tert-butyl-3-(3-chlorophenyl)-4H-quinazoline-4-carboxamide?
The IUPAC name of 2-benzoyl-N-tert-butyl-3-(3-chlorophenyl)-4H-quinazoline-4-carboxamide (CID 139224864) is 2-benzoyl-N-tert-butyl-3-(3-chlorophenyl)-4H-quinazoline-4-carboxamide.
What is the SMILES notation for 2-benzoyl-N-tert-butyl-3-(3-chlorophenyl)-4H-quinazoline-4-carboxamide?
The canonical SMILES for 2-benzoyl-N-tert-butyl-3-(3-chlorophenyl)-4H-quinazoline-4-carboxamide is CC(C)(C)NC(=O)C1c2ccccc2N=C(C(=O)c2ccccc2)N1c1cccc(Cl)c1.
What is the InChIKey of 2-benzoyl-N-tert-butyl-3-(3-chlorophenyl)-4H-quinazoline-4-carboxamide?
The InChIKey is VBWCWCMSPDUXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O2/c1-26(2,3)29-25(32)22-20-14-7-8-15-21(20)28-24(23(31)17-10-5-4-6-11-17)30(22)19-13-9-12-18(27)16-19/h4-16,22H,1-3H3,(H,29,32).
What are the key properties of 2-benzoyl-N-tert-butyl-3-(3-chlorophenyl)-4H-quinazoline-4-carboxamide?
2-benzoyl-N-tert-butyl-3-(3-chlorophenyl)-4H-quinazoline-4-carboxamide has a molecular weight of 445.95 g/mol, XLogP of 5.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyl-N-tert-butyl-3-(3-chlorophenyl)-4H-quinazoline-4-carboxamide is sourced from PubChem (CID 139224864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).