4-chloro-N-hexyl-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]benzamide

C31H34ClN3O3 — CID 45488799

IUPAC4-chloro-N-hexyl-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]benzamide
SMILESCCCCCCN(C(=O)c1ccc(Cl)cc1)C(CC)c1nc2ccccc2c(=O)n1-c1ccccc1OC
InChIInChI=1S/C31H34ClN3O3/c1-4-6-7-12-21-34(30(36)22-17-19-23(32)20-18-22)26(5-2)29-33-25-14-9-8-13-24(25)31(37)35(29)27-15-10-11-16-28(27)38-3/h8-11,13-20,26H,4-7,12,21H2,1-3H3
InChIKeyGTDBJVIOHKKMME-UHFFFAOYSA-N
MW532.08 g/mol
LogP7.22
Rot. Bonds11

About 4-chloro-N-hexyl-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]benzamide

4-chloro-N-hexyl-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]benzamide (PubChem CID 45488799) has the molecular formula C31H34ClN3O3 and a molecular weight of 532.08 g/mol. Its IUPAC name is 4-chloro-N-hexyl-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-hexyl-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]benzamide
PubChem CID45488799
Molecular FormulaC31H34ClN3O3
Molecular Weight532.08 g/mol
Exact Mass531.23
IUPAC Name4-chloro-N-hexyl-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]benzamide
SMILESCCCCCCN(C(=O)c1ccc(Cl)cc1)C(CC)c1nc2ccccc2c(=O)n1-c1ccccc1OC
InChIInChI=1S/C31H34ClN3O3/c1-4-6-7-12-21-34(30(36)22-17-19-23(32)20-18-22)26(5-2)29-33-25-14-9-8-13-24(25)31(37)35(29)27-15-10-11-16-28(27)38-3/h8-11,13-20,26H,4-7,12,21H2,1-3H3
InChIKeyGTDBJVIOHKKMME-UHFFFAOYSA-N
XLogP7.22
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.08
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-chloro-N-hexyl-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Erastin
CID 11214940
N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-2-(4-chlorophenoxy)-N-(2-phenylethyl)acetamide
CID 5037142
N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-3-phenyl-N-(2-phenylethyl)propanamide
CID 42723446
3-(2-Methoxyphenyl)-2-phenyl-4(3H)-quinazolinone
CID 722875
2-ethyl-3-(2-methoxyphenyl)quinazolin-4(3H)-one
CID 754087
2-(4-chlorophenyl)-3-(4-(3-methoxyphenoxy)butyl)quinazolin-4(3H)-one
CID 1579988
2-(4-chlorophenyl)-3-(4-(2-ethoxyphenoxy)butyl)quinazolin-4(3H)-one
CID 1598042
2-(4-chlorophenyl)-3-(4-(4-fluorophenoxy)butyl)quinazolin-4(3H)-one
CID 1639321
3-(2-Ethoxyphenyl)-2-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-one
CID 56664909
3-(2-((4-(2-(4-chlorophenoxy)ethanoyl)piperazin-1-yl)methyl)-4-oxoquinazolin-3(4H)-yl)-4-isopropoxybenzaldehyde
CID 72950385
3-(5-Acetyl-2-propan-2-yloxyphenyl)-2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]quinazolin-4-one
CID 118247611
2-benzyl-3-(2-methoxyphenyl)quinazolin-4(3H)-one
CID 910683

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-hexyl-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]benzamide?
The IUPAC name of 4-chloro-N-hexyl-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]benzamide (CID 45488799) is 4-chloro-N-hexyl-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]benzamide.
What is the SMILES notation for 4-chloro-N-hexyl-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]benzamide?
The canonical SMILES for 4-chloro-N-hexyl-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]benzamide is CCCCCCN(C(=O)c1ccc(Cl)cc1)C(CC)c1nc2ccccc2c(=O)n1-c1ccccc1OC.
What is the InChIKey of 4-chloro-N-hexyl-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]benzamide?
The InChIKey is GTDBJVIOHKKMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClN3O3/c1-4-6-7-12-21-34(30(36)22-17-19-23(32)20-18-22)26(5-2)29-33-25-14-9-8-13-24(25)31(37)35(29)27-15-10-11-16-28(27)38-3/h8-11,13-20,26H,4-7,12,21H2,1-3H3.
What are the key properties of 4-chloro-N-hexyl-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]benzamide?
4-chloro-N-hexyl-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]benzamide has a molecular weight of 532.08 g/mol, XLogP of 7.22, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-hexyl-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]benzamide is sourced from PubChem (CID 45488799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).