1-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-3-(4-ethoxyphenyl)urea

C22H29ClN4O2 — CID 15989693

IUPAC1-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-3-(4-ethoxyphenyl)urea
SMILESCCOc1ccc(NC(=O)NCCN2CCN(c3cc(Cl)ccc3C)CC2)cc1
InChIInChI=1S/C22H29ClN4O2/c1-3-29-20-8-6-19(7-9-20)25-22(28)24-10-11-26-12-14-27(15-13-26)21-16-18(23)5-4-17(21)2/h4-9,16H,3,10-15H2,1-2H3,(H2,24,25,28)
InChIKeyZBRLZQSGFLXOHV-UHFFFAOYSA-N
MW416.95 g/mol
LogP3.99
Rot. Bonds7

About 1-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-3-(4-ethoxyphenyl)urea

1-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-3-(4-ethoxyphenyl)urea (PubChem CID 15989693) has the molecular formula C22H29ClN4O2 and a molecular weight of 416.95 g/mol. Its IUPAC name is 1-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-3-(4-ethoxyphenyl)urea.

Molecular Properties

Compound Name1-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-3-(4-ethoxyphenyl)urea
PubChem CID15989693
Molecular FormulaC22H29ClN4O2
Molecular Weight416.95 g/mol
Exact Mass416.20
IUPAC Name1-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-3-(4-ethoxyphenyl)urea
SMILESCCOc1ccc(NC(=O)NCCN2CCN(c3cc(Cl)ccc3C)CC2)cc1
InChIInChI=1S/C22H29ClN4O2/c1-3-29-20-8-6-19(7-9-20)25-22(28)24-10-11-26-12-14-27(15-13-26)21-16-18(23)5-4-17(21)2/h4-9,16H,3,10-15H2,1-2H3,(H2,24,25,28)
InChIKeyZBRLZQSGFLXOHV-UHFFFAOYSA-N
XLogP3.99
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.95
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-3-(4-ethoxyphenyl)urea?
The IUPAC name of 1-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-3-(4-ethoxyphenyl)urea (CID 15989693) is 1-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-3-(4-ethoxyphenyl)urea.
What is the SMILES notation for 1-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-3-(4-ethoxyphenyl)urea?
The canonical SMILES for 1-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-3-(4-ethoxyphenyl)urea is CCOc1ccc(NC(=O)NCCN2CCN(c3cc(Cl)ccc3C)CC2)cc1.
What is the InChIKey of 1-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-3-(4-ethoxyphenyl)urea?
The InChIKey is ZBRLZQSGFLXOHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN4O2/c1-3-29-20-8-6-19(7-9-20)25-22(28)24-10-11-26-12-14-27(15-13-26)21-16-18(23)5-4-17(21)2/h4-9,16H,3,10-15H2,1-2H3,(H2,24,25,28).
What are the key properties of 1-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-3-(4-ethoxyphenyl)urea?
1-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-3-(4-ethoxyphenyl)urea has a molecular weight of 416.95 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-3-(4-ethoxyphenyl)urea is sourced from PubChem (CID 15989693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).