1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3-(2,6-dimethylphenyl)-1-(2-phenylethyl)urea

C31H38N4O2 — CID 42699849

IUPAC1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3-(2,6-dimethylphenyl)-1-(2-phenylethyl)urea
SMILESCc1cccc(C)c1NC(=O)N(CCC(=O)N1CCN(Cc2ccccc2)CC1)CCc1ccccc1
InChIInChI=1S/C31H38N4O2/c1-25-10-9-11-26(2)30(25)32-31(37)35(18-16-27-12-5-3-6-13-27)19-17-29(36)34-22-20-33(21-23-34)24-28-14-7-4-8-15-28/h3-15H,16-24H2,1-2H3,(H,32,37)
InChIKeyNWPDREOUBNTNRD-UHFFFAOYSA-N
MW498.67 g/mol
LogP5.11
Rot. Bonds9

About 1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3-(2,6-dimethylphenyl)-1-(2-phenylethyl)urea

1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3-(2,6-dimethylphenyl)-1-(2-phenylethyl)urea (PubChem CID 42699849) has the molecular formula C31H38N4O2 and a molecular weight of 498.67 g/mol. Its IUPAC name is 1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3-(2,6-dimethylphenyl)-1-(2-phenylethyl)urea.

Molecular Properties

Compound Name1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3-(2,6-dimethylphenyl)-1-(2-phenylethyl)urea
PubChem CID42699849
Molecular FormulaC31H38N4O2
Molecular Weight498.67 g/mol
Exact Mass498.30
IUPAC Name1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3-(2,6-dimethylphenyl)-1-(2-phenylethyl)urea
SMILESCc1cccc(C)c1NC(=O)N(CCC(=O)N1CCN(Cc2ccccc2)CC1)CCc1ccccc1
InChIInChI=1S/C31H38N4O2/c1-25-10-9-11-26(2)30(25)32-31(37)35(18-16-27-12-5-3-6-13-27)19-17-29(36)34-22-20-33(21-23-34)24-28-14-7-4-8-15-28/h3-15H,16-24H2,1-2H3,(H,32,37)
InChIKeyNWPDREOUBNTNRD-UHFFFAOYSA-N
XLogP5.11
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.67
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3-(2,6-dimethylphenyl)-1-(2-phenylethyl)urea with MolForge

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Related Compounds

1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-1-butyl-3-(2,6-dimethylphenyl)urea
CID 42700281
N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-2-methyl-N-(2-phenylethyl)propanamide
CID 42699656
1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-1-butyl-3-[2,6-di(propan-2-yl)phenyl]urea
CID 42700280
N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-N,4-dibutylbenzamide
CID 42700275
3-(3-methylphenyl)-1-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-1-(2-phenylethyl)urea
CID 42699913
3-tert-butyl-1-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-1-(2-phenylethyl)urea
CID 42699912
3-(4-benzylpiperazin-1-yl)-N-(2-methyl-6-propan-2-ylphenyl)-3-oxopropanamide
CID 108949330
1-(4-benzylpiperazin-1-yl)butan-1-one
CID 874457
1-benzyl-1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3-(4-nitrophenyl)urea
CID 3562244
1,3-bis(4-benzylpiperazin-1-yl)propane-1,3-dione
CID 13023421
1-(4-benzylpiperazin-1-yl)-3-[butyl(methyl)amino]propan-1-one
CID 109026864
3-(4-benzylpiperazin-1-yl)-N-(2-methylphenyl)-3-oxopropanamide
CID 108949310

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3-(2,6-dimethylphenyl)-1-(2-phenylethyl)urea?
The IUPAC name of 1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3-(2,6-dimethylphenyl)-1-(2-phenylethyl)urea (CID 42699849) is 1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3-(2,6-dimethylphenyl)-1-(2-phenylethyl)urea.
What is the SMILES notation for 1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3-(2,6-dimethylphenyl)-1-(2-phenylethyl)urea?
The canonical SMILES for 1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3-(2,6-dimethylphenyl)-1-(2-phenylethyl)urea is Cc1cccc(C)c1NC(=O)N(CCC(=O)N1CCN(Cc2ccccc2)CC1)CCc1ccccc1.
What is the InChIKey of 1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3-(2,6-dimethylphenyl)-1-(2-phenylethyl)urea?
The InChIKey is NWPDREOUBNTNRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O2/c1-25-10-9-11-26(2)30(25)32-31(37)35(18-16-27-12-5-3-6-13-27)19-17-29(36)34-22-20-33(21-23-34)24-28-14-7-4-8-15-28/h3-15H,16-24H2,1-2H3,(H,32,37).
What are the key properties of 1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3-(2,6-dimethylphenyl)-1-(2-phenylethyl)urea?
1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3-(2,6-dimethylphenyl)-1-(2-phenylethyl)urea has a molecular weight of 498.67 g/mol, XLogP of 5.11, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3-(2,6-dimethylphenyl)-1-(2-phenylethyl)urea is sourced from PubChem (CID 42699849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).