1-(3-chloro-4-methylphenyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]urea

C20H25ClN4O — CID 22430381

IUPAC1-(3-chloro-4-methylphenyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]urea
SMILESCc1ccc(NC(=O)NCCN2CCN(c3ccccc3)CC2)cc1Cl
InChIInChI=1S/C20H25ClN4O/c1-16-7-8-17(15-19(16)21)23-20(26)22-9-10-24-11-13-25(14-12-24)18-5-3-2-4-6-18/h2-8,15H,9-14H2,1H3,(H2,22,23,26)
InChIKeyQSIWMKXYSLLBKA-UHFFFAOYSA-N
MW372.90 g/mol
LogP3.59
Rot. Bonds5

About 1-(3-chloro-4-methylphenyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]urea

1-(3-chloro-4-methylphenyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]urea (PubChem CID 22430381) has the molecular formula C20H25ClN4O and a molecular weight of 372.90 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]urea.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]urea
PubChem CID22430381
Molecular FormulaC20H25ClN4O
Molecular Weight372.90 g/mol
Exact Mass372.17
IUPAC Name1-(3-chloro-4-methylphenyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]urea
SMILESCc1ccc(NC(=O)NCCN2CCN(c3ccccc3)CC2)cc1Cl
InChIInChI=1S/C20H25ClN4O/c1-16-7-8-17(15-19(16)21)23-20(26)22-9-10-24-11-13-25(14-12-24)18-5-3-2-4-6-18/h2-8,15H,9-14H2,1H3,(H2,22,23,26)
InChIKeyQSIWMKXYSLLBKA-UHFFFAOYSA-N
XLogP3.59
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.90
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]urea?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]urea (CID 22430381) is 1-(3-chloro-4-methylphenyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]urea.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]urea?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]urea is Cc1ccc(NC(=O)NCCN2CCN(c3ccccc3)CC2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]urea?
The InChIKey is QSIWMKXYSLLBKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O/c1-16-7-8-17(15-19(16)21)23-20(26)22-9-10-24-11-13-25(14-12-24)18-5-3-2-4-6-18/h2-8,15H,9-14H2,1H3,(H2,22,23,26).
What are the key properties of 1-(3-chloro-4-methylphenyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]urea?
1-(3-chloro-4-methylphenyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]urea has a molecular weight of 372.90 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]urea is sourced from PubChem (CID 22430381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).