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

C20H26N4O — CID 108899107

IUPAC1-[(4-methylphenyl)methyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
SMILESCc1ccc(CNC(=O)Nc2ccc(N3CCN(C)CC3)cc2)cc1
InChIInChI=1S/C20H26N4O/c1-16-3-5-17(6-4-16)15-21-20(25)22-18-7-9-19(10-8-18)24-13-11-23(2)12-14-24/h3-10H,11-15H2,1-2H3,(H2,21,22,25)
InChIKeyOFVNPOLTFTXTFE-UHFFFAOYSA-N
MW338.46 g/mol
LogP3.07
Rot. Bonds4

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

1-[(4-methylphenyl)methyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea (PubChem CID 108899107) has the molecular formula C20H26N4O and a molecular weight of 338.46 g/mol. Its IUPAC name is 1-[(4-methylphenyl)methyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea.

Molecular Properties

Compound Name1-[(4-methylphenyl)methyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
PubChem CID108899107
Molecular FormulaC20H26N4O
Molecular Weight338.46 g/mol
Exact Mass338.21
IUPAC Name1-[(4-methylphenyl)methyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
SMILESCc1ccc(CNC(=O)Nc2ccc(N3CCN(C)CC3)cc2)cc1
InChIInChI=1S/C20H26N4O/c1-16-3-5-17(6-4-16)15-21-20(25)22-18-7-9-19(10-8-18)24-13-11-23(2)12-14-24/h3-10H,11-15H2,1-2H3,(H2,21,22,25)
InChIKeyOFVNPOLTFTXTFE-UHFFFAOYSA-N
XLogP3.07
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.46
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-methylpiperazin-1-yl)phenyl]-3-(pyridin-4-ylmethyl)urea
CID 110706378
1-[(3-methylphenyl)methyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 108898186
3-(4-methylphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)anilino]-2-oxoethyl]propanamide
CID 110615443
2-(4-methylphenyl)sulfanyl-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide
CID 99970874
1-[2-(4-fluorophenyl)ethyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 108902143
1-[4-(4-methylpiperazin-1-yl)phenyl]-3-(3-oxobutyl)urea
CID 108895148
1-[4-(4-methylpiperazin-1-yl)phenyl]-3-(2-phenylethyl)urea
CID 108888081
1-[(3-methylphenyl)methyl]-3-(4-pyrrolidin-1-ylphenyl)urea
CID 108988759
1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)urea
CID 2982210
1-amino-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 2768327
4-[(4-methylphenyl)methylcarbamoylamino]benzenesulfonic acid
CID 108899031
1-[(4-morpholin-4-ylphenyl)methyl]-3-(4-propan-2-ylphenyl)urea
CID 86830614

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylphenyl)methyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea?
The IUPAC name of 1-[(4-methylphenyl)methyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea (CID 108899107) is 1-[(4-methylphenyl)methyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea.
What is the SMILES notation for 1-[(4-methylphenyl)methyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea?
The canonical SMILES for 1-[(4-methylphenyl)methyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea is Cc1ccc(CNC(=O)Nc2ccc(N3CCN(C)CC3)cc2)cc1.
What is the InChIKey of 1-[(4-methylphenyl)methyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea?
The InChIKey is OFVNPOLTFTXTFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O/c1-16-3-5-17(6-4-16)15-21-20(25)22-18-7-9-19(10-8-18)24-13-11-23(2)12-14-24/h3-10H,11-15H2,1-2H3,(H2,21,22,25).
What are the key properties of 1-[(4-methylphenyl)methyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea?
1-[(4-methylphenyl)methyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea has a molecular weight of 338.46 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylphenyl)methyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea is sourced from PubChem (CID 108899107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).