3-benzyl-1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-phenylethyl)urea

C35H36N4O2 — CID 16722370

IUPAC3-benzyl-1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-phenylethyl)urea
SMILESCCC(c1nc2ccccc2c(=O)n1-c1ccc(C)c(C)c1)N(CCc1ccccc1)C(=O)NCc1ccccc1
InChIInChI=1S/C35H36N4O2/c1-4-32(38(22-21-27-13-7-5-8-14-27)35(41)36-24-28-15-9-6-10-16-28)33-37-31-18-12-11-17-30(31)34(40)39(33)29-20-19-25(2)26(3)23-29/h5-20,23,32H,4,21-22,24H2,1-3H3,(H,36,41)
InChIKeyQBKQXUNNSGSVJN-UHFFFAOYSA-N
MW544.70 g/mol
LogP6.91
Rot. Bonds9

About 3-benzyl-1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-phenylethyl)urea

3-benzyl-1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-phenylethyl)urea (PubChem CID 16722370) has the molecular formula C35H36N4O2 and a molecular weight of 544.70 g/mol. Its IUPAC name is 3-benzyl-1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-phenylethyl)urea.

Molecular Properties

Compound Name3-benzyl-1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-phenylethyl)urea
PubChem CID16722370
Molecular FormulaC35H36N4O2
Molecular Weight544.70 g/mol
Exact Mass544.28
IUPAC Name3-benzyl-1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-phenylethyl)urea
SMILESCCC(c1nc2ccccc2c(=O)n1-c1ccc(C)c(C)c1)N(CCc1ccccc1)C(=O)NCc1ccccc1
InChIInChI=1S/C35H36N4O2/c1-4-32(38(22-21-27-13-7-5-8-14-27)35(41)36-24-28-15-9-6-10-16-28)33-37-31-18-12-11-17-30(31)34(40)39(33)29-20-19-25(2)26(3)23-29/h5-20,23,32H,4,21-22,24H2,1-3H3,(H,36,41)
InChIKeyQBKQXUNNSGSVJN-UHFFFAOYSA-N
XLogP6.91
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.70
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-benzyl-1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-phenylethyl)urea with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-phenylethyl)urea?
The IUPAC name of 3-benzyl-1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-phenylethyl)urea (CID 16722370) is 3-benzyl-1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-phenylethyl)urea.
What is the SMILES notation for 3-benzyl-1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-phenylethyl)urea?
The canonical SMILES for 3-benzyl-1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-phenylethyl)urea is CCC(c1nc2ccccc2c(=O)n1-c1ccc(C)c(C)c1)N(CCc1ccccc1)C(=O)NCc1ccccc1.
What is the InChIKey of 3-benzyl-1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-phenylethyl)urea?
The InChIKey is QBKQXUNNSGSVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N4O2/c1-4-32(38(22-21-27-13-7-5-8-14-27)35(41)36-24-28-15-9-6-10-16-28)33-37-31-18-12-11-17-30(31)34(40)39(33)29-20-19-25(2)26(3)23-29/h5-20,23,32H,4,21-22,24H2,1-3H3,(H,36,41).
What are the key properties of 3-benzyl-1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-phenylethyl)urea?
3-benzyl-1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-phenylethyl)urea has a molecular weight of 544.70 g/mol, XLogP of 6.91, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-phenylethyl)urea is sourced from PubChem (CID 16722370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).