N-butyl-N-[(1S)-1-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-methoxybenzamide

C29H30ClN3O3 — CID 92514732

IUPACN-butyl-N-[(1S)-1-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-methoxybenzamide
SMILESCCCCN(C(=O)c1cccc(OC)c1)[C@@H](CC)c1nc2ccccc2c(=O)n1-c1cccc(Cl)c1
InChIInChI=1S/C29H30ClN3O3/c1-4-6-17-32(28(34)20-11-9-14-23(18-20)36-3)26(5-2)27-31-25-16-8-7-15-24(25)29(35)33(27)22-13-10-12-21(30)19-22/h7-16,18-19,26H,4-6,17H2,1-3H3/t26-/m0/s1
InChIKeyMJJNBIVIMHBGMU-SANMLTNESA-N
MW504.03 g/mol
LogP6.44
Rot. Bonds9

About N-butyl-N-[(1S)-1-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-methoxybenzamide

N-butyl-N-[(1S)-1-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-methoxybenzamide (PubChem CID 92514732) has the molecular formula C29H30ClN3O3 and a molecular weight of 504.03 g/mol. Its IUPAC name is N-butyl-N-[(1S)-1-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-butyl-N-[(1S)-1-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-methoxybenzamide
PubChem CID92514732
Molecular FormulaC29H30ClN3O3
Molecular Weight504.03 g/mol
Exact Mass503.20
IUPAC NameN-butyl-N-[(1S)-1-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-methoxybenzamide
SMILESCCCCN(C(=O)c1cccc(OC)c1)[C@@H](CC)c1nc2ccccc2c(=O)n1-c1cccc(Cl)c1
InChIInChI=1S/C29H30ClN3O3/c1-4-6-17-32(28(34)20-11-9-14-23(18-20)36-3)26(5-2)27-31-25-16-8-7-15-24(25)29(35)33(27)22-13-10-12-21(30)19-22/h7-16,18-19,26H,4-6,17H2,1-3H3/t26-/m0/s1
InChIKeyMJJNBIVIMHBGMU-SANMLTNESA-N
XLogP6.44
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.03
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-methoxy-N-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(3-methoxypropyl)benzamide
CID 42727836
3,4-dichloro-N-[1-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-propylbenzamide
CID 5187207
N-butyl-N-[1-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-2-methylpropanamide
CID 42720398
3-bromo-N-butyl-N-[1-(4-oxo-3-phenylquinazolin-2-yl)propyl]benzamide
CID 42716312
N-butyl-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-4-methoxybenzamide
CID 3891922
1-[1-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-ethyl-1-propylurea
CID 42720389
N-butyl-N-[1-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]cyclopentanecarboxamide
CID 42720403
N-butyl-4-fluoro-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]propyl]benzamide
CID 3397481
N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexyl-3-methoxybenzamide
CID 5225389
4-chloro-N-(2-methoxyethyl)-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]propyl]benzamide
CID 42719137
N-butyl-2-methyl-N-[1-(4-oxo-3-phenylquinazolin-2-yl)propyl]benzamide
CID 42716311
N-[1-[3-(2-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexyl-3-methoxybenzamide
CID 3299988

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[(1S)-1-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-methoxybenzamide?
The IUPAC name of N-butyl-N-[(1S)-1-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-methoxybenzamide (CID 92514732) is N-butyl-N-[(1S)-1-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-methoxybenzamide.
What is the SMILES notation for N-butyl-N-[(1S)-1-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-methoxybenzamide?
The canonical SMILES for N-butyl-N-[(1S)-1-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-methoxybenzamide is CCCCN(C(=O)c1cccc(OC)c1)[C@@H](CC)c1nc2ccccc2c(=O)n1-c1cccc(Cl)c1.
What is the InChIKey of N-butyl-N-[(1S)-1-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-methoxybenzamide?
The InChIKey is MJJNBIVIMHBGMU-SANMLTNESA-N. The full InChI is InChI=1S/C29H30ClN3O3/c1-4-6-17-32(28(34)20-11-9-14-23(18-20)36-3)26(5-2)27-31-25-16-8-7-15-24(25)29(35)33(27)22-13-10-12-21(30)19-22/h7-16,18-19,26H,4-6,17H2,1-3H3/t26-/m0/s1.
What are the key properties of N-butyl-N-[(1S)-1-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-methoxybenzamide?
N-butyl-N-[(1S)-1-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-methoxybenzamide has a molecular weight of 504.03 g/mol, XLogP of 6.44, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[(1S)-1-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-methoxybenzamide is sourced from PubChem (CID 92514732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).