1-(2-cyclohexyl-2-methylcyclohexyl)-3-(4-piperidin-1-ylphenyl)urea

C25H39N3O — CID 67638227

IUPAC1-(2-cyclohexyl-2-methylcyclohexyl)-3-(4-piperidin-1-ylphenyl)urea
SMILESCC1(C2CCCCC2)CCCCC1NC(=O)Nc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C25H39N3O/c1-25(20-10-4-2-5-11-20)17-7-6-12-23(25)27-24(29)26-21-13-15-22(16-14-21)28-18-8-3-9-19-28/h13-16,20,23H,2-12,17-19H2,1H3,(H2,26,27,29)
InChIKeyATUSFPAXLIDYTA-UHFFFAOYSA-N
MW397.61 g/mol
LogP6.33
Rot. Bonds4

About 1-(2-cyclohexyl-2-methylcyclohexyl)-3-(4-piperidin-1-ylphenyl)urea

1-(2-cyclohexyl-2-methylcyclohexyl)-3-(4-piperidin-1-ylphenyl)urea (PubChem CID 67638227) has the molecular formula C25H39N3O and a molecular weight of 397.61 g/mol. Its IUPAC name is 1-(2-cyclohexyl-2-methylcyclohexyl)-3-(4-piperidin-1-ylphenyl)urea.

Molecular Properties

Compound Name1-(2-cyclohexyl-2-methylcyclohexyl)-3-(4-piperidin-1-ylphenyl)urea
PubChem CID67638227
Molecular FormulaC25H39N3O
Molecular Weight397.61 g/mol
Exact Mass397.31
IUPAC Name1-(2-cyclohexyl-2-methylcyclohexyl)-3-(4-piperidin-1-ylphenyl)urea
SMILESCC1(C2CCCCC2)CCCCC1NC(=O)Nc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C25H39N3O/c1-25(20-10-4-2-5-11-20)17-7-6-12-23(25)27-24(29)26-21-13-15-22(16-14-21)28-18-8-3-9-19-28/h13-16,20,23H,2-12,17-19H2,1H3,(H2,26,27,29)
InChIKeyATUSFPAXLIDYTA-UHFFFAOYSA-N
XLogP6.33
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.61
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxo-N-(4-piperidin-1-ylphenyl)acetamide
CID 154801013
1-[4-(4-acetylpiperazin-1-yl)phenyl]-3-cyclohexylurea
CID 110369688
1-(cyclohexylmethyl)-3-(4-piperidin-1-ylphenyl)urea
CID 108902937
1-cyclohexyl-3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]urea
CID 112984243
1-ethyl-3-(4-piperidin-1-ylphenyl)urea
CID 108890460
2-(1-methylpiperidin-2-yl)-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 110862093
1-[(4-piperidin-1-ylphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 63180680
1-N-cyclopentyl-4-N-(4-piperidin-1-ylphenyl)cyclohexane-1,4-dicarboxamide
CID 109145891
N-cyclohexyl-N'-(4-pyrrolidin-1-ylphenyl)propanediamide
CID 108942640
1-(4-acetylphenyl)-3-(4-pyrrolidin-1-ylphenyl)urea
CID 108992265
1-(4-piperidin-1-ylphenyl)-3-pyridin-4-ylurea
CID 110706498
N-(4-pyrrolidin-1-ylphenyl)cyclobutanecarboxamide
CID 41491961

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclohexyl-2-methylcyclohexyl)-3-(4-piperidin-1-ylphenyl)urea?
The IUPAC name of 1-(2-cyclohexyl-2-methylcyclohexyl)-3-(4-piperidin-1-ylphenyl)urea (CID 67638227) is 1-(2-cyclohexyl-2-methylcyclohexyl)-3-(4-piperidin-1-ylphenyl)urea.
What is the SMILES notation for 1-(2-cyclohexyl-2-methylcyclohexyl)-3-(4-piperidin-1-ylphenyl)urea?
The canonical SMILES for 1-(2-cyclohexyl-2-methylcyclohexyl)-3-(4-piperidin-1-ylphenyl)urea is CC1(C2CCCCC2)CCCCC1NC(=O)Nc1ccc(N2CCCCC2)cc1.
What is the InChIKey of 1-(2-cyclohexyl-2-methylcyclohexyl)-3-(4-piperidin-1-ylphenyl)urea?
The InChIKey is ATUSFPAXLIDYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N3O/c1-25(20-10-4-2-5-11-20)17-7-6-12-23(25)27-24(29)26-21-13-15-22(16-14-21)28-18-8-3-9-19-28/h13-16,20,23H,2-12,17-19H2,1H3,(H2,26,27,29).
What are the key properties of 1-(2-cyclohexyl-2-methylcyclohexyl)-3-(4-piperidin-1-ylphenyl)urea?
1-(2-cyclohexyl-2-methylcyclohexyl)-3-(4-piperidin-1-ylphenyl)urea has a molecular weight of 397.61 g/mol, XLogP of 6.33, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclohexyl-2-methylcyclohexyl)-3-(4-piperidin-1-ylphenyl)urea is sourced from PubChem (CID 67638227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).