1-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3-(4-methoxyphenyl)urea

C20H25ClN4O2 — CID 5308271

IUPAC1-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)NCCN2CCN(c3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C20H25ClN4O2/c1-27-19-7-5-17(6-8-19)23-20(26)22-9-10-24-11-13-25(14-12-24)18-4-2-3-16(21)15-18/h2-8,15H,9-14H2,1H3,(H2,22,23,26)
InChIKeyZZMLQTIIMBBGOT-UHFFFAOYSA-N
MW388.90 g/mol
LogP3.29
Rot. Bonds6

About 1-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3-(4-methoxyphenyl)urea

1-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3-(4-methoxyphenyl)urea (PubChem CID 5308271) has the molecular formula C20H25ClN4O2 and a molecular weight of 388.90 g/mol. Its IUPAC name is 1-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3-(4-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3-(4-methoxyphenyl)urea
PubChem CID5308271
Molecular FormulaC20H25ClN4O2
Molecular Weight388.90 g/mol
Exact Mass388.17
IUPAC Name1-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)NCCN2CCN(c3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C20H25ClN4O2/c1-27-19-7-5-17(6-8-19)23-20(26)22-9-10-24-11-13-25(14-12-24)18-4-2-3-16(21)15-18/h2-8,15H,9-14H2,1H3,(H2,22,23,26)
InChIKeyZZMLQTIIMBBGOT-UHFFFAOYSA-N
XLogP3.29
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.90
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3-(4-methoxyphenyl)urea?
The IUPAC name of 1-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3-(4-methoxyphenyl)urea (CID 5308271) is 1-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3-(4-methoxyphenyl)urea.
What is the SMILES notation for 1-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3-(4-methoxyphenyl)urea?
The canonical SMILES for 1-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3-(4-methoxyphenyl)urea is COc1ccc(NC(=O)NCCN2CCN(c3cccc(Cl)c3)CC2)cc1.
What is the InChIKey of 1-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3-(4-methoxyphenyl)urea?
The InChIKey is ZZMLQTIIMBBGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O2/c1-27-19-7-5-17(6-8-19)23-20(26)22-9-10-24-11-13-25(14-12-24)18-4-2-3-16(21)15-18/h2-8,15H,9-14H2,1H3,(H2,22,23,26).
What are the key properties of 1-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3-(4-methoxyphenyl)urea?
1-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3-(4-methoxyphenyl)urea has a molecular weight of 388.90 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3-(4-methoxyphenyl)urea is sourced from PubChem (CID 5308271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).