1-[4-[1-hydroxy-1-(6-methyl-3-pyridinyl)ethyl]cyclohexyl]-3-[(4-methylphenyl)methyl]urea

C23H31N3O2 — CID 166835272

IUPAC1-[4-[1-hydroxy-1-(6-methyl-3-pyridinyl)ethyl]cyclohexyl]-3-[(4-methylphenyl)methyl]urea
SMILESCc1ccc(CNC(=O)NC2CCC(C(C)(O)c3ccc(C)nc3)CC2)cc1
InChIInChI=1S/C23H31N3O2/c1-16-4-7-18(8-5-16)14-25-22(27)26-21-12-10-19(11-13-21)23(3,28)20-9-6-17(2)24-15-20/h4-9,15,19,21,28H,10-14H2,1-3H3,(H2,25,26,27)
InChIKeyDFFWBELZAYMTLR-UHFFFAOYSA-N
MW381.52 g/mol
LogP3.96
Rot. Bonds5

About 1-[4-[1-hydroxy-1-(6-methyl-3-pyridinyl)ethyl]cyclohexyl]-3-[(4-methylphenyl)methyl]urea

1-[4-[1-hydroxy-1-(6-methyl-3-pyridinyl)ethyl]cyclohexyl]-3-[(4-methylphenyl)methyl]urea (PubChem CID 166835272) has the molecular formula C23H31N3O2 and a molecular weight of 381.52 g/mol. Its IUPAC name is 1-[4-[1-hydroxy-1-(6-methyl-3-pyridinyl)ethyl]cyclohexyl]-3-[(4-methylphenyl)methyl]urea.

Molecular Properties

Compound Name1-[4-[1-hydroxy-1-(6-methyl-3-pyridinyl)ethyl]cyclohexyl]-3-[(4-methylphenyl)methyl]urea
PubChem CID166835272
Molecular FormulaC23H31N3O2
Molecular Weight381.52 g/mol
Exact Mass381.24
IUPAC Name1-[4-[1-hydroxy-1-(6-methyl-3-pyridinyl)ethyl]cyclohexyl]-3-[(4-methylphenyl)methyl]urea
SMILESCc1ccc(CNC(=O)NC2CCC(C(C)(O)c3ccc(C)nc3)CC2)cc1
InChIInChI=1S/C23H31N3O2/c1-16-4-7-18(8-5-16)14-25-22(27)26-21-12-10-19(11-13-21)23(3,28)20-9-6-17(2)24-15-20/h4-9,15,19,21,28H,10-14H2,1-3H3,(H2,25,26,27)
InChIKeyDFFWBELZAYMTLR-UHFFFAOYSA-N
XLogP3.96
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-hydroxy-1-(6-methyl-3-pyridinyl)ethyl]cyclohexyl]-3-[(4-methylphenyl)methyl]urea?
The IUPAC name of 1-[4-[1-hydroxy-1-(6-methyl-3-pyridinyl)ethyl]cyclohexyl]-3-[(4-methylphenyl)methyl]urea (CID 166835272) is 1-[4-[1-hydroxy-1-(6-methyl-3-pyridinyl)ethyl]cyclohexyl]-3-[(4-methylphenyl)methyl]urea.
What is the SMILES notation for 1-[4-[1-hydroxy-1-(6-methyl-3-pyridinyl)ethyl]cyclohexyl]-3-[(4-methylphenyl)methyl]urea?
The canonical SMILES for 1-[4-[1-hydroxy-1-(6-methyl-3-pyridinyl)ethyl]cyclohexyl]-3-[(4-methylphenyl)methyl]urea is Cc1ccc(CNC(=O)NC2CCC(C(C)(O)c3ccc(C)nc3)CC2)cc1.
What is the InChIKey of 1-[4-[1-hydroxy-1-(6-methyl-3-pyridinyl)ethyl]cyclohexyl]-3-[(4-methylphenyl)methyl]urea?
The InChIKey is DFFWBELZAYMTLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O2/c1-16-4-7-18(8-5-16)14-25-22(27)26-21-12-10-19(11-13-21)23(3,28)20-9-6-17(2)24-15-20/h4-9,15,19,21,28H,10-14H2,1-3H3,(H2,25,26,27).
What are the key properties of 1-[4-[1-hydroxy-1-(6-methyl-3-pyridinyl)ethyl]cyclohexyl]-3-[(4-methylphenyl)methyl]urea?
1-[4-[1-hydroxy-1-(6-methyl-3-pyridinyl)ethyl]cyclohexyl]-3-[(4-methylphenyl)methyl]urea has a molecular weight of 381.52 g/mol, XLogP of 3.96, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-hydroxy-1-(6-methyl-3-pyridinyl)ethyl]cyclohexyl]-3-[(4-methylphenyl)methyl]urea is sourced from PubChem (CID 166835272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).