N-tert-butyl-2-(N-(4-chlorobenzoyl)anilino)-3-ethyl-4H-quinazoline-4-carboxamide

C28H29ClN4O2 — CID 45277116

IUPACN-tert-butyl-2-(N-(4-chlorobenzoyl)anilino)-3-ethyl-4H-quinazoline-4-carboxamide
SMILESCCN1C(N(C(=O)c2ccc(Cl)cc2)c2ccccc2)=Nc2ccccc2C1C(=O)NC(C)(C)C
InChIInChI=1S/C28H29ClN4O2/c1-5-32-24(25(34)31-28(2,3)4)22-13-9-10-14-23(22)30-27(32)33(21-11-7-6-8-12-21)26(35)19-15-17-20(29)18-16-19/h6-18,24H,5H2,1-4H3,(H,31,34)
InChIKeyWLNXYRNRKQDNMP-UHFFFAOYSA-N
MW489.02 g/mol
LogP5.97
Rot. Bonds4

About N-tert-butyl-2-(N-(4-chlorobenzoyl)anilino)-3-ethyl-4H-quinazoline-4-carboxamide

N-tert-butyl-2-(N-(4-chlorobenzoyl)anilino)-3-ethyl-4H-quinazoline-4-carboxamide (PubChem CID 45277116) has the molecular formula C28H29ClN4O2 and a molecular weight of 489.02 g/mol. Its IUPAC name is N-tert-butyl-2-(N-(4-chlorobenzoyl)anilino)-3-ethyl-4H-quinazoline-4-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-2-(N-(4-chlorobenzoyl)anilino)-3-ethyl-4H-quinazoline-4-carboxamide
PubChem CID45277116
Molecular FormulaC28H29ClN4O2
Molecular Weight489.02 g/mol
Exact Mass488.20
IUPAC NameN-tert-butyl-2-(N-(4-chlorobenzoyl)anilino)-3-ethyl-4H-quinazoline-4-carboxamide
SMILESCCN1C(N(C(=O)c2ccc(Cl)cc2)c2ccccc2)=Nc2ccccc2C1C(=O)NC(C)(C)C
InChIInChI=1S/C28H29ClN4O2/c1-5-32-24(25(34)31-28(2,3)4)22-13-9-10-14-23(22)30-27(32)33(21-11-7-6-8-12-21)26(35)19-15-17-20(29)18-16-19/h6-18,24H,5H2,1-4H3,(H,31,34)
InChIKeyWLNXYRNRKQDNMP-UHFFFAOYSA-N
XLogP5.97
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.02
LogP ≤ 55.97
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
(3Z)-4-benzoyl-3-benzylidene-N-tert-butyl-2-phenyl-5H-1,4-benzodiazepine-5-carboxamide
CID 132990604
N-tert-butyl-2-(4-chlorophenyl)-5-oxo-4-phenyl-3H-1,4-benzodiazepine-3-carboxamide
CID 155677442
1-N-tert-butyl-4-N-ethyl-4-N-phenylcyclohexane-1,4-dicarboxamide
CID 109149575
N-benzyl-N-[2-(dimethylamino)-3-ethyl-4H-quinazolin-4-yl]acetamide
CID 142691908
N-(1,3-benzothiazol-2-yl)-4-chloro-N-(4-ethylphenyl)benzamide
CID 2345159
N-tert-butyl-4-chlorobenzohydrazide
CID 15617780
N-tert-butyl-4-[[2-(4-chlorophenyl)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxamide
CID 71477019
6-[(4-chlorophenyl)methylamino]-N-ethyl-N-phenylpyridazine-3-carboxamide
CID 109119843
1-(4-chlorophenyl)-3,3-diethyl-1-phenylurea
CID 86237214
4-chloro-N-nitroso-N-phenylbenzamide
CID 134880089
N-benzyl-4-chloro-N-phenylbenzamide
CID 20787883

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-(N-(4-chlorobenzoyl)anilino)-3-ethyl-4H-quinazoline-4-carboxamide?
The IUPAC name of N-tert-butyl-2-(N-(4-chlorobenzoyl)anilino)-3-ethyl-4H-quinazoline-4-carboxamide (CID 45277116) is N-tert-butyl-2-(N-(4-chlorobenzoyl)anilino)-3-ethyl-4H-quinazoline-4-carboxamide.
What is the SMILES notation for N-tert-butyl-2-(N-(4-chlorobenzoyl)anilino)-3-ethyl-4H-quinazoline-4-carboxamide?
The canonical SMILES for N-tert-butyl-2-(N-(4-chlorobenzoyl)anilino)-3-ethyl-4H-quinazoline-4-carboxamide is CCN1C(N(C(=O)c2ccc(Cl)cc2)c2ccccc2)=Nc2ccccc2C1C(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-2-(N-(4-chlorobenzoyl)anilino)-3-ethyl-4H-quinazoline-4-carboxamide?
The InChIKey is WLNXYRNRKQDNMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN4O2/c1-5-32-24(25(34)31-28(2,3)4)22-13-9-10-14-23(22)30-27(32)33(21-11-7-6-8-12-21)26(35)19-15-17-20(29)18-16-19/h6-18,24H,5H2,1-4H3,(H,31,34).
What are the key properties of N-tert-butyl-2-(N-(4-chlorobenzoyl)anilino)-3-ethyl-4H-quinazoline-4-carboxamide?
N-tert-butyl-2-(N-(4-chlorobenzoyl)anilino)-3-ethyl-4H-quinazoline-4-carboxamide has a molecular weight of 489.02 g/mol, XLogP of 5.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-(N-(4-chlorobenzoyl)anilino)-3-ethyl-4H-quinazoline-4-carboxamide is sourced from PubChem (CID 45277116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).