1-(2-ethyl-6-methylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea

C21H28N4O — CID 108991582

IUPAC1-(2-ethyl-6-methylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
SMILESCCc1cccc(C)c1NC(=O)Nc1ccc(N2CCN(C)CC2)cc1
InChIInChI=1S/C21H28N4O/c1-4-17-7-5-6-16(2)20(17)23-21(26)22-18-8-10-19(11-9-18)25-14-12-24(3)13-15-25/h5-11H,4,12-15H2,1-3H3,(H2,22,23,26)
InChIKeyPZHWYYFYHJBMBT-UHFFFAOYSA-N
MW352.48 g/mol
LogP3.95
Rot. Bonds4

About 1-(2-ethyl-6-methylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea

1-(2-ethyl-6-methylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea (PubChem CID 108991582) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is 1-(2-ethyl-6-methylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea.

Molecular Properties

Compound Name1-(2-ethyl-6-methylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
PubChem CID108991582
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Name1-(2-ethyl-6-methylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
SMILESCCc1cccc(C)c1NC(=O)Nc1ccc(N2CCN(C)CC2)cc1
InChIInChI=1S/C21H28N4O/c1-4-17-7-5-6-16(2)20(17)23-21(26)22-18-8-10-19(11-9-18)25-14-12-24(3)13-15-25/h5-11H,4,12-15H2,1-3H3,(H2,22,23,26)
InChIKeyPZHWYYFYHJBMBT-UHFFFAOYSA-N
XLogP3.95
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.95
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-(2,6-dimethylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 108991406
N'-(2,6-dimethylphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]oxamide
CID 108527636
N-(2-ethyl-6-methylphenyl)-5-(4-methylpiperazin-1-yl)pyridine-2-carboxamide
CID 109186512
N-[(2-methylphenyl)methyl]-N'-[4-(4-methylpiperazin-1-yl)phenyl]oxamide
CID 108984636
2-(2-ethylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 109007621
1-(4-ethylphenyl)-3-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]phenyl]urea
CID 1057995
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-[(3-methylphenyl)methyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 108898186

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-6-methylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea?
The IUPAC name of 1-(2-ethyl-6-methylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea (CID 108991582) is 1-(2-ethyl-6-methylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea.
What is the SMILES notation for 1-(2-ethyl-6-methylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea?
The canonical SMILES for 1-(2-ethyl-6-methylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea is CCc1cccc(C)c1NC(=O)Nc1ccc(N2CCN(C)CC2)cc1.
What is the InChIKey of 1-(2-ethyl-6-methylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea?
The InChIKey is PZHWYYFYHJBMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O/c1-4-17-7-5-6-16(2)20(17)23-21(26)22-18-8-10-19(11-9-18)25-14-12-24(3)13-15-25/h5-11H,4,12-15H2,1-3H3,(H2,22,23,26).
What are the key properties of 1-(2-ethyl-6-methylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea?
1-(2-ethyl-6-methylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea has a molecular weight of 352.48 g/mol, XLogP of 3.95, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-6-methylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea is sourced from PubChem (CID 108991582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).