1-(2,3-dimethylphenyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]urea

C21H28N4O — CID 2209318

IUPAC1-(2,3-dimethylphenyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]urea
SMILESCc1cccc(NC(=O)NCCN2CCN(c3ccccc3)CC2)c1C
InChIInChI=1S/C21H28N4O/c1-17-7-6-10-20(18(17)2)23-21(26)22-11-12-24-13-15-25(16-14-24)19-8-4-3-5-9-19/h3-10H,11-16H2,1-2H3,(H2,22,23,26)
InChIKeyTVSRPOOIWJPELW-UHFFFAOYSA-N
MW352.48 g/mol
LogP3.25
Rot. Bonds5

About 1-(2,3-dimethylphenyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]urea

1-(2,3-dimethylphenyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]urea (PubChem CID 2209318) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]urea.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]urea
PubChem CID2209318
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Name1-(2,3-dimethylphenyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]urea
SMILESCc1cccc(NC(=O)NCCN2CCN(c3ccccc3)CC2)c1C
InChIInChI=1S/C21H28N4O/c1-17-7-6-10-20(18(17)2)23-21(26)22-11-12-24-13-15-25(16-14-24)19-8-4-3-5-9-19/h3-10H,11-16H2,1-2H3,(H2,22,23,26)
InChIKeyTVSRPOOIWJPELW-UHFFFAOYSA-N
XLogP3.25
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]urea?
The IUPAC name of 1-(2,3-dimethylphenyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]urea (CID 2209318) is 1-(2,3-dimethylphenyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]urea.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]urea?
The canonical SMILES for 1-(2,3-dimethylphenyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]urea is Cc1cccc(NC(=O)NCCN2CCN(c3ccccc3)CC2)c1C.
What is the InChIKey of 1-(2,3-dimethylphenyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]urea?
The InChIKey is TVSRPOOIWJPELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O/c1-17-7-6-10-20(18(17)2)23-21(26)22-11-12-24-13-15-25(16-14-24)19-8-4-3-5-9-19/h3-10H,11-16H2,1-2H3,(H2,22,23,26).
What are the key properties of 1-(2,3-dimethylphenyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]urea?
1-(2,3-dimethylphenyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]urea has a molecular weight of 352.48 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]urea is sourced from PubChem (CID 2209318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).