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

C21H27ClN4O2 — CID 5309084

IUPAC1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-(2-methoxyphenyl)urea
SMILESCOc1ccccc1NC(=O)NCCCN1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C21H27ClN4O2/c1-28-20-9-3-2-8-19(20)24-21(27)23-10-5-11-25-12-14-26(15-13-25)18-7-4-6-17(22)16-18/h2-4,6-9,16H,5,10-15H2,1H3,(H2,23,24,27)
InChIKeyOVYALIXIJIXEDH-UHFFFAOYSA-N
MW402.93 g/mol
LogP3.68
Rot. Bonds7

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

1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-(2-methoxyphenyl)urea (PubChem CID 5309084) has the molecular formula C21H27ClN4O2 and a molecular weight of 402.93 g/mol. Its IUPAC name is 1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-(2-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-(2-methoxyphenyl)urea
PubChem CID5309084
Molecular FormulaC21H27ClN4O2
Molecular Weight402.93 g/mol
Exact Mass402.18
IUPAC Name1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-(2-methoxyphenyl)urea
SMILESCOc1ccccc1NC(=O)NCCCN1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C21H27ClN4O2/c1-28-20-9-3-2-8-19(20)24-21(27)23-10-5-11-25-12-14-26(15-13-25)18-7-4-6-17(22)16-18/h2-4,6-9,16H,5,10-15H2,1H3,(H2,23,24,27)
InChIKeyOVYALIXIJIXEDH-UHFFFAOYSA-N
XLogP3.68
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.93
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-(2-methoxyphenyl)urea?
The IUPAC name of 1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-(2-methoxyphenyl)urea (CID 5309084) is 1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-(2-methoxyphenyl)urea.
What is the SMILES notation for 1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-(2-methoxyphenyl)urea?
The canonical SMILES for 1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-(2-methoxyphenyl)urea is COc1ccccc1NC(=O)NCCCN1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-(2-methoxyphenyl)urea?
The InChIKey is OVYALIXIJIXEDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O2/c1-28-20-9-3-2-8-19(20)24-21(27)23-10-5-11-25-12-14-26(15-13-25)18-7-4-6-17(22)16-18/h2-4,6-9,16H,5,10-15H2,1H3,(H2,23,24,27).
What are the key properties of 1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-(2-methoxyphenyl)urea?
1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-(2-methoxyphenyl)urea has a molecular weight of 402.93 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-(2-methoxyphenyl)urea is sourced from PubChem (CID 5309084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).