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

C20H26N4O — CID 108898186

IUPAC1-[(3-methylphenyl)methyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
SMILESCc1cccc(CNC(=O)Nc2ccc(N3CCN(C)CC3)cc2)c1
InChIInChI=1S/C20H26N4O/c1-16-4-3-5-17(14-16)15-21-20(25)22-18-6-8-19(9-7-18)24-12-10-23(2)11-13-24/h3-9,14H,10-13,15H2,1-2H3,(H2,21,22,25)
InChIKeyFJBNZLNXJNFXJY-UHFFFAOYSA-N
MW338.46 g/mol
LogP3.07
Rot. Bonds4

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

1-[(3-methylphenyl)methyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea (PubChem CID 108898186) has the molecular formula C20H26N4O and a molecular weight of 338.46 g/mol. Its IUPAC name is 1-[(3-methylphenyl)methyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea.

Molecular Properties

Compound Name1-[(3-methylphenyl)methyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
PubChem CID108898186
Molecular FormulaC20H26N4O
Molecular Weight338.46 g/mol
Exact Mass338.21
IUPAC Name1-[(3-methylphenyl)methyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
SMILESCc1cccc(CNC(=O)Nc2ccc(N3CCN(C)CC3)cc2)c1
InChIInChI=1S/C20H26N4O/c1-16-4-3-5-17(14-16)15-21-20(25)22-18-6-8-19(9-7-18)24-12-10-23(2)11-13-24/h3-9,14H,10-13,15H2,1-2H3,(H2,21,22,25)
InChIKeyFJBNZLNXJNFXJY-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-[(3-methylphenyl)methyl]-3-(4-pyrrolidin-1-ylphenyl)urea
CID 108988759
1-[(4-methylphenyl)methyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 108899107
N-[4-[(3-methylphenyl)methylcarbamoylamino]phenyl]acetamide
CID 108898073
1-[4-(4-methylpiperazin-1-yl)phenyl]-3-(pyridin-4-ylmethyl)urea
CID 110706378
1-[2-(3-methylphenyl)ethyl]-3-(4-piperidin-1-ylphenyl)urea
CID 108900783
1-(4-chlorophenyl)-3-[(3-methylphenyl)methyl]urea
CID 47159445
1-[4-(4-methylpiperazin-1-yl)phenyl]-3-(2-phenylethyl)urea
CID 108888081
1-(2,6-dimethylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 108991406
1-[(3-methylphenyl)methyl]-3-(4-sulfamoylphenyl)urea
CID 108898098
N-[(3-methylphenyl)methyl]-4-pyrrolidin-1-ylbenzamide
CID 110295113
1-(3,4-dichlorophenyl)-3-[(3-methylphenyl)methyl]urea
CID 108866438
1-[4-(4-methylpiperazin-1-yl)phenyl]-3-(3-oxobutyl)urea
CID 108895148

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methylphenyl)methyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea?
The IUPAC name of 1-[(3-methylphenyl)methyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea (CID 108898186) is 1-[(3-methylphenyl)methyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea.
What is the SMILES notation for 1-[(3-methylphenyl)methyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea?
The canonical SMILES for 1-[(3-methylphenyl)methyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea is Cc1cccc(CNC(=O)Nc2ccc(N3CCN(C)CC3)cc2)c1.
What is the InChIKey of 1-[(3-methylphenyl)methyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea?
The InChIKey is FJBNZLNXJNFXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O/c1-16-4-3-5-17(14-16)15-21-20(25)22-18-6-8-19(9-7-18)24-12-10-23(2)11-13-24/h3-9,14H,10-13,15H2,1-2H3,(H2,21,22,25).
What are the key properties of 1-[(3-methylphenyl)methyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea?
1-[(3-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-[(3-methylphenyl)methyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea is sourced from PubChem (CID 108898186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).