1-benzyl-1-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(3-methoxyphenyl)urea

C32H29ClN4O3 — CID 4292539

IUPAC1-benzyl-1-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(3-methoxyphenyl)urea
SMILESCCC(c1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1)N(Cc1ccccc1)C(=O)Nc1cccc(OC)c1
InChIInChI=1S/C32H29ClN4O3/c1-3-29(30-35-28-15-8-7-14-27(28)31(38)37(30)25-18-16-23(33)17-19-25)36(21-22-10-5-4-6-11-22)32(39)34-24-12-9-13-26(20-24)40-2/h4-20,29H,3,21H2,1-2H3,(H,34,39)
InChIKeyRKCVSHRHZZBZST-UHFFFAOYSA-N
MW553.06 g/mol
LogP7.23
Rot. Bonds8

About 1-benzyl-1-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(3-methoxyphenyl)urea

1-benzyl-1-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(3-methoxyphenyl)urea (PubChem CID 4292539) has the molecular formula C32H29ClN4O3 and a molecular weight of 553.06 g/mol. Its IUPAC name is 1-benzyl-1-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(3-methoxyphenyl)urea.

Molecular Properties

Compound Name1-benzyl-1-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(3-methoxyphenyl)urea
PubChem CID4292539
Molecular FormulaC32H29ClN4O3
Molecular Weight553.06 g/mol
Exact Mass552.19
IUPAC Name1-benzyl-1-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(3-methoxyphenyl)urea
SMILESCCC(c1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1)N(Cc1ccccc1)C(=O)Nc1cccc(OC)c1
InChIInChI=1S/C32H29ClN4O3/c1-3-29(30-35-28-15-8-7-14-27(28)31(38)37(30)25-18-16-23(33)17-19-25)36(21-22-10-5-4-6-11-22)32(39)34-24-12-9-13-26(20-24)40-2/h4-20,29H,3,21H2,1-2H3,(H,34,39)
InChIKeyRKCVSHRHZZBZST-UHFFFAOYSA-N
XLogP7.23
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.06
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-methoxyphenyl)-1-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-phenylethyl)urea
CID 3412674
1-benzyl-1-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-[2,6-di(propan-2-yl)phenyl]urea
CID 42715818
1-benzyl-1-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-naphthalen-1-ylurea
CID 42721265
3-(4-methoxyphenyl)-1-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-methylpropyl)urea
CID 4690566
N-benzyl-N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-4-methoxybenzamide
CID 42721259
3-benzyl-1-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-1-ethylurea
CID 3607239
1-benzyl-1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(2,3-dichlorophenyl)urea
CID 3893628
1-(2-methoxyethyl)-3-(3-methoxyphenyl)-1-[1-(3-methyl-4-oxoquinazolin-2-yl)propyl]urea
CID 42712962
N-benzyl-N-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-phenylbutanamide
CID 42719284
1-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(2,6-dimethylphenyl)-1-(2-phenylethyl)urea
CID 42715795
N-benzyl-2-(4-chlorophenoxy)-N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]propyl]acetamide
CID 4240011
3-(4-chlorophenyl)-1-ethyl-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]urea
CID 42722815

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(3-methoxyphenyl)urea?
The IUPAC name of 1-benzyl-1-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(3-methoxyphenyl)urea (CID 4292539) is 1-benzyl-1-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(3-methoxyphenyl)urea.
What is the SMILES notation for 1-benzyl-1-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(3-methoxyphenyl)urea?
The canonical SMILES for 1-benzyl-1-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(3-methoxyphenyl)urea is CCC(c1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1)N(Cc1ccccc1)C(=O)Nc1cccc(OC)c1.
What is the InChIKey of 1-benzyl-1-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(3-methoxyphenyl)urea?
The InChIKey is RKCVSHRHZZBZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClN4O3/c1-3-29(30-35-28-15-8-7-14-27(28)31(38)37(30)25-18-16-23(33)17-19-25)36(21-22-10-5-4-6-11-22)32(39)34-24-12-9-13-26(20-24)40-2/h4-20,29H,3,21H2,1-2H3,(H,34,39).
What are the key properties of 1-benzyl-1-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(3-methoxyphenyl)urea?
1-benzyl-1-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(3-methoxyphenyl)urea has a molecular weight of 553.06 g/mol, XLogP of 7.23, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(3-methoxyphenyl)urea is sourced from PubChem (CID 4292539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).