1-(2,6-dimethylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea

C20H26N4O — CID 108991406

IUPAC1-(2,6-dimethylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
SMILESCc1cccc(C)c1NC(=O)Nc1ccc(N2CCN(C)CC2)cc1
InChIInChI=1S/C20H26N4O/c1-15-5-4-6-16(2)19(15)22-20(25)21-17-7-9-18(10-8-17)24-13-11-23(3)12-14-24/h4-10H,11-14H2,1-3H3,(H2,21,22,25)
InChIKeyGJHVVVGLZCSMCQ-UHFFFAOYSA-N
MW338.46 g/mol
LogP3.70
Rot. Bonds3

About 1-(2,6-dimethylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea

1-(2,6-dimethylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea (PubChem CID 108991406) has the molecular formula C20H26N4O and a molecular weight of 338.46 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea.

Molecular Properties

Compound Name1-(2,6-dimethylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
PubChem CID108991406
Molecular FormulaC20H26N4O
Molecular Weight338.46 g/mol
Exact Mass338.21
IUPAC Name1-(2,6-dimethylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
SMILESCc1cccc(C)c1NC(=O)Nc1ccc(N2CCN(C)CC2)cc1
InChIInChI=1S/C20H26N4O/c1-15-5-4-6-16(2)19(15)22-20(25)21-17-7-9-18(10-8-17)24-13-11-23(3)12-14-24/h4-10H,11-14H2,1-3H3,(H2,21,22,25)
InChIKeyGJHVVVGLZCSMCQ-UHFFFAOYSA-N
XLogP3.70
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.46
LogP ≤ 53.70
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-(2-ethyl-6-methylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 108991582
N'-(2,6-dimethylphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]oxamide
CID 108527636
1-(2-methyl-6-propan-2-ylphenyl)-3-(4-pyrrolidin-1-ylphenyl)urea
CID 108991715
1-(4-acetylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 108992269
1-(4-tert-butylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 58441741
1-amino-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 2768327
1-(3-methoxyphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 48740743
1-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridin-3-ylurea
CID 48759640
2,2-dimethyl-N-(2-methylphenyl)-N'-[4-(4-methylpiperazin-1-yl)phenyl]propanediamide
CID 108967292
1-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-(1H-pyrrol-2-yl)phenyl]urea
CID 141420973
1-[(3-methylphenyl)methyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 108898186
1-(3,4-dimethoxyphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 108866230

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea?
The IUPAC name of 1-(2,6-dimethylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea (CID 108991406) is 1-(2,6-dimethylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea.
What is the SMILES notation for 1-(2,6-dimethylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea?
The canonical SMILES for 1-(2,6-dimethylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea is Cc1cccc(C)c1NC(=O)Nc1ccc(N2CCN(C)CC2)cc1.
What is the InChIKey of 1-(2,6-dimethylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea?
The InChIKey is GJHVVVGLZCSMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O/c1-15-5-4-6-16(2)19(15)22-20(25)21-17-7-9-18(10-8-17)24-13-11-23(3)12-14-24/h4-10H,11-14H2,1-3H3,(H2,21,22,25).
What are the key properties of 1-(2,6-dimethylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea?
1-(2,6-dimethylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea has a molecular weight of 338.46 g/mol, XLogP of 3.70, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea is sourced from PubChem (CID 108991406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).