1-[3-(2-methylphenyl)phenyl]-3-[3-(4-methylpiperazin-1-yl)butyl]urea

C23H32N4O — CID 118764189

IUPAC1-[3-(2-methylphenyl)phenyl]-3-[3-(4-methylpiperazin-1-yl)butyl]urea
SMILESCc1ccccc1-c1cccc(NC(=O)NCCC(C)N2CCN(C)CC2)c1
InChIInChI=1S/C23H32N4O/c1-18-7-4-5-10-22(18)20-8-6-9-21(17-20)25-23(28)24-12-11-19(2)27-15-13-26(3)14-16-27/h4-10,17,19H,11-16H2,1-3H3,(H2,24,25,28)
InChIKeyOQODNMMBLWIAKT-UHFFFAOYSA-N
MW380.54 g/mol
LogP3.81
Rot. Bonds6

About 1-[3-(2-methylphenyl)phenyl]-3-[3-(4-methylpiperazin-1-yl)butyl]urea

1-[3-(2-methylphenyl)phenyl]-3-[3-(4-methylpiperazin-1-yl)butyl]urea (PubChem CID 118764189) has the molecular formula C23H32N4O and a molecular weight of 380.54 g/mol. Its IUPAC name is 1-[3-(2-methylphenyl)phenyl]-3-[3-(4-methylpiperazin-1-yl)butyl]urea.

Molecular Properties

Compound Name1-[3-(2-methylphenyl)phenyl]-3-[3-(4-methylpiperazin-1-yl)butyl]urea
PubChem CID118764189
Molecular FormulaC23H32N4O
Molecular Weight380.54 g/mol
Exact Mass380.26
IUPAC Name1-[3-(2-methylphenyl)phenyl]-3-[3-(4-methylpiperazin-1-yl)butyl]urea
SMILESCc1ccccc1-c1cccc(NC(=O)NCCC(C)N2CCN(C)CC2)c1
InChIInChI=1S/C23H32N4O/c1-18-7-4-5-10-22(18)20-8-6-9-21(17-20)25-23(28)24-12-11-19(2)27-15-13-26(3)14-16-27/h4-10,17,19H,11-16H2,1-3H3,(H2,24,25,28)
InChIKeyOQODNMMBLWIAKT-UHFFFAOYSA-N
XLogP3.81
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.54
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methylphenyl)phenyl]-3-[3-(4-methylpiperazin-1-yl)butyl]urea?
The IUPAC name of 1-[3-(2-methylphenyl)phenyl]-3-[3-(4-methylpiperazin-1-yl)butyl]urea (CID 118764189) is 1-[3-(2-methylphenyl)phenyl]-3-[3-(4-methylpiperazin-1-yl)butyl]urea.
What is the SMILES notation for 1-[3-(2-methylphenyl)phenyl]-3-[3-(4-methylpiperazin-1-yl)butyl]urea?
The canonical SMILES for 1-[3-(2-methylphenyl)phenyl]-3-[3-(4-methylpiperazin-1-yl)butyl]urea is Cc1ccccc1-c1cccc(NC(=O)NCCC(C)N2CCN(C)CC2)c1.
What is the InChIKey of 1-[3-(2-methylphenyl)phenyl]-3-[3-(4-methylpiperazin-1-yl)butyl]urea?
The InChIKey is OQODNMMBLWIAKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O/c1-18-7-4-5-10-22(18)20-8-6-9-21(17-20)25-23(28)24-12-11-19(2)27-15-13-26(3)14-16-27/h4-10,17,19H,11-16H2,1-3H3,(H2,24,25,28).
What are the key properties of 1-[3-(2-methylphenyl)phenyl]-3-[3-(4-methylpiperazin-1-yl)butyl]urea?
1-[3-(2-methylphenyl)phenyl]-3-[3-(4-methylpiperazin-1-yl)butyl]urea has a molecular weight of 380.54 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methylphenyl)phenyl]-3-[3-(4-methylpiperazin-1-yl)butyl]urea is sourced from PubChem (CID 118764189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).