4-butyl-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-phenylethyl)benzamide

C37H39N3O3 — CID 4312468

IUPAC4-butyl-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-phenylethyl)benzamide
SMILESCCCCc1ccc(C(=O)N(CCc2ccccc2)C(C)c2nc3ccccc3c(=O)n2-c2ccc(OCC)cc2)cc1
InChIInChI=1S/C37H39N3O3/c1-4-6-12-29-17-19-30(20-18-29)36(41)39(26-25-28-13-8-7-9-14-28)27(3)35-38-34-16-11-10-15-33(34)37(42)40(35)31-21-23-32(24-22-31)43-5-2/h7-11,13-24,27H,4-6,12,25-26H2,1-3H3
InChIKeyNUBRURJZLZZSIF-UHFFFAOYSA-N
MW573.74 g/mol
LogP7.57
Rot. Bonds12

About 4-butyl-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-phenylethyl)benzamide

4-butyl-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-phenylethyl)benzamide (PubChem CID 4312468) has the molecular formula C37H39N3O3 and a molecular weight of 573.74 g/mol. Its IUPAC name is 4-butyl-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-phenylethyl)benzamide.

Molecular Properties

Compound Name4-butyl-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-phenylethyl)benzamide
PubChem CID4312468
Molecular FormulaC37H39N3O3
Molecular Weight573.74 g/mol
Exact Mass573.30
IUPAC Name4-butyl-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-phenylethyl)benzamide
SMILESCCCCc1ccc(C(=O)N(CCc2ccccc2)C(C)c2nc3ccccc3c(=O)n2-c2ccc(OCC)cc2)cc1
InChIInChI=1S/C37H39N3O3/c1-4-6-12-29-17-19-30(20-18-29)36(41)39(26-25-28-13-8-7-9-14-28)27(3)35-38-34-16-11-10-15-33(34)37(42)40(35)31-21-23-32(24-22-31)43-5-2/h7-11,13-24,27H,4-6,12,25-26H2,1-3H3
InChIKeyNUBRURJZLZZSIF-UHFFFAOYSA-N
XLogP7.57
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.74
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-butyl-N-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-phenylethyl)benzamide
CID 42657450
N-butyl-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide
CID 42721644
4-butyl-N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-propylbenzamide
CID 3431671
N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-pentyl-N-propylbenzamide
CID 42718039
3,4-dichloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide
CID 4667944
4-chloro-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)benzamide
CID 5196601
4-butyl-N-[2-(dimethylamino)ethyl]-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide
CID 42719503
N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-ethylfuran-2-carboxamide
CID 42721625
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-ethylhexanamide
CID 4035871
4-butyl-N-[(1S)-1-(4-oxo-3-propylquinazolin-2-yl)ethyl]-N-propylbenzamide
CID 7412483
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-methyl-3-nitrobenzamide
CID 42657744
N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylbenzamide
CID 42718076

Frequently Asked Questions

What is the IUPAC name of 4-butyl-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-phenylethyl)benzamide?
The IUPAC name of 4-butyl-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-phenylethyl)benzamide (CID 4312468) is 4-butyl-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-phenylethyl)benzamide.
What is the SMILES notation for 4-butyl-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-phenylethyl)benzamide?
The canonical SMILES for 4-butyl-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-phenylethyl)benzamide is CCCCc1ccc(C(=O)N(CCc2ccccc2)C(C)c2nc3ccccc3c(=O)n2-c2ccc(OCC)cc2)cc1.
What is the InChIKey of 4-butyl-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-phenylethyl)benzamide?
The InChIKey is NUBRURJZLZZSIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N3O3/c1-4-6-12-29-17-19-30(20-18-29)36(41)39(26-25-28-13-8-7-9-14-28)27(3)35-38-34-16-11-10-15-33(34)37(42)40(35)31-21-23-32(24-22-31)43-5-2/h7-11,13-24,27H,4-6,12,25-26H2,1-3H3.
What are the key properties of 4-butyl-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-phenylethyl)benzamide?
4-butyl-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-phenylethyl)benzamide has a molecular weight of 573.74 g/mol, XLogP of 7.57, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-phenylethyl)benzamide is sourced from PubChem (CID 4312468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).