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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Related Compounds

N-methyl-N-[3-[[(3S)-3-(4-methylpiperazin-1-yl)butyl]carbamoylamino]phenyl]acetamide
CID 126451419
1-[3-(4-methylpiperazin-1-yl)butyl]-3-[3-(1,2,4-triazol-4-yl)phenyl]urea
CID 119066280
methyl N-[3-[2-(4-methylpiperazin-1-yl)propylcarbamoylamino]phenyl]carbamate
CID 136571786
1-[2-(4-methylpiperazin-1-yl)propyl]-3-(3-phenoxyphenyl)urea
CID 118781218
4-(2-cyanophenyl)-N-[(3S)-3-(4-methylpiperazin-1-yl)butyl]benzamide
CID 126431535
1-(8-chloroquinolin-5-yl)-3-[(3R)-3-(4-methylpiperazin-1-yl)butyl]urea
CID 125164986
2-anilino-N-[3-(4-methylpiperazin-1-yl)butyl]pyrimidine-5-carboxamide
CID 74246836
1-[3-(1-methylpiperidine-4-carbonyl)phenyl]-3-(3-phenylbutyl)urea
CID 69353611
1-[3-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-3-propylurea
CID 53005886
1-(3-methylbutyl)-3-(3-pyrrolidin-1-ylphenyl)urea
CID 52738068
N-[3-(3,3-diphenylpropylcarbamoylamino)phenyl]acetamide
CID 31957316
1-(2-methyl-1H-indol-5-yl)-3-[2-(4-methylpiperazin-1-yl)propyl]urea
CID 136571788

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).