1-(3-chlorophenyl)-3-[4-[4-(cyclohexanecarbonyl)piperazin-1-yl]phenyl]urea

C24H29ClN4O2 — CID 1056361

IUPAC1-(3-chlorophenyl)-3-[4-[4-(cyclohexanecarbonyl)piperazin-1-yl]phenyl]urea
SMILESO=C(Nc1ccc(N2CCN(C(=O)C3CCCCC3)CC2)cc1)Nc1cccc(Cl)c1
InChIInChI=1S/C24H29ClN4O2/c25-19-7-4-8-21(17-19)27-24(31)26-20-9-11-22(12-10-20)28-13-15-29(16-14-28)23(30)18-5-2-1-3-6-18/h4,7-12,17-18H,1-3,5-6,13-16H2,(H2,26,27,31)
InChIKeyOOKUKDRNJSDUFZ-UHFFFAOYSA-N
MW440.98 g/mol
LogP5.21
Rot. Bonds4

About 1-(3-chlorophenyl)-3-[4-[4-(cyclohexanecarbonyl)piperazin-1-yl]phenyl]urea

1-(3-chlorophenyl)-3-[4-[4-(cyclohexanecarbonyl)piperazin-1-yl]phenyl]urea (PubChem CID 1056361) has the molecular formula C24H29ClN4O2 and a molecular weight of 440.98 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[4-[4-(cyclohexanecarbonyl)piperazin-1-yl]phenyl]urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[4-[4-(cyclohexanecarbonyl)piperazin-1-yl]phenyl]urea
PubChem CID1056361
Molecular FormulaC24H29ClN4O2
Molecular Weight440.98 g/mol
Exact Mass440.20
IUPAC Name1-(3-chlorophenyl)-3-[4-[4-(cyclohexanecarbonyl)piperazin-1-yl]phenyl]urea
SMILESO=C(Nc1ccc(N2CCN(C(=O)C3CCCCC3)CC2)cc1)Nc1cccc(Cl)c1
InChIInChI=1S/C24H29ClN4O2/c25-19-7-4-8-21(17-19)27-24(31)26-20-9-11-22(12-10-20)28-13-15-29(16-14-28)23(30)18-5-2-1-3-6-18/h4,7-12,17-18H,1-3,5-6,13-16H2,(H2,26,27,31)
InChIKeyOOKUKDRNJSDUFZ-UHFFFAOYSA-N
XLogP5.21
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.98
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

[4-(3-chlorophenyl)piperazin-1-yl]-cyclohexylmethanone
CID 798144
N-[4-[4-(cyclohexanecarbonyl)piperazin-1-yl]phenyl]cyclobutanecarboxamide
CID 1055992
[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]piperidin-1-yl]-cyclobutylmethanone
CID 113005178
(2R)-N-(3-chlorophenyl)-2-[4-(cyclohexanecarbonyl)piperazin-1-yl]-2-cyclopentylacetamide
CID 93221895
1-(3,5-dichlorophenyl)-3-(4-piperidin-1-ylphenyl)urea
CID 108992520
[4-(3-chlorophenyl)piperazin-1-yl]-(oxan-4-yl)methanone
CID 78802038
cyclobutyl-[4-(4-piperidin-1-ylphenyl)piperazin-1-yl]methanone
CID 113079016
N-(3-chlorophenyl)-4-(4-hydroxyphenyl)piperazine-1-carboxamide
CID 5215586
cyclohexyl-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 78777393
2-bromo-N-[4-[4-(cyclohexanecarbonyl)piperazin-1-yl]phenyl]benzamide
CID 1055999
[4-(3-chlorophenyl)piperazin-1-yl]-cyclohex-3-en-1-ylmethanone
CID 134059602
1-[(3-chlorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 16777736

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[4-[4-(cyclohexanecarbonyl)piperazin-1-yl]phenyl]urea?
The IUPAC name of 1-(3-chlorophenyl)-3-[4-[4-(cyclohexanecarbonyl)piperazin-1-yl]phenyl]urea (CID 1056361) is 1-(3-chlorophenyl)-3-[4-[4-(cyclohexanecarbonyl)piperazin-1-yl]phenyl]urea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[4-[4-(cyclohexanecarbonyl)piperazin-1-yl]phenyl]urea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[4-[4-(cyclohexanecarbonyl)piperazin-1-yl]phenyl]urea is O=C(Nc1ccc(N2CCN(C(=O)C3CCCCC3)CC2)cc1)Nc1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[4-[4-(cyclohexanecarbonyl)piperazin-1-yl]phenyl]urea?
The InChIKey is OOKUKDRNJSDUFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN4O2/c25-19-7-4-8-21(17-19)27-24(31)26-20-9-11-22(12-10-20)28-13-15-29(16-14-28)23(30)18-5-2-1-3-6-18/h4,7-12,17-18H,1-3,5-6,13-16H2,(H2,26,27,31).
What are the key properties of 1-(3-chlorophenyl)-3-[4-[4-(cyclohexanecarbonyl)piperazin-1-yl]phenyl]urea?
1-(3-chlorophenyl)-3-[4-[4-(cyclohexanecarbonyl)piperazin-1-yl]phenyl]urea has a molecular weight of 440.98 g/mol, XLogP of 5.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[4-[4-(cyclohexanecarbonyl)piperazin-1-yl]phenyl]urea is sourced from PubChem (CID 1056361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).