1-[2-[(2-benzylpiperidin-1-yl)methyl]cyclohexyl]-3-(3-methoxyphenyl)urea

C27H37N3O2 — CID 22351216

IUPAC1-[2-[(2-benzylpiperidin-1-yl)methyl]cyclohexyl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)NC2CCCCC2CN2CCCCC2Cc2ccccc2)c1
InChIInChI=1S/C27H37N3O2/c1-32-25-15-9-13-23(19-25)28-27(31)29-26-16-6-5-12-22(26)20-30-17-8-7-14-24(30)18-21-10-3-2-4-11-21/h2-4,9-11,13,15,19,22,24,26H,5-8,12,14,16-18,20H2,1H3,(H2,28,29,31)
InChIKeyMMHQQJIZPRNPBF-UHFFFAOYSA-N
MW435.61 g/mol
LogP5.47
Rot. Bonds7

About 1-[2-[(2-benzylpiperidin-1-yl)methyl]cyclohexyl]-3-(3-methoxyphenyl)urea

1-[2-[(2-benzylpiperidin-1-yl)methyl]cyclohexyl]-3-(3-methoxyphenyl)urea (PubChem CID 22351216) has the molecular formula C27H37N3O2 and a molecular weight of 435.61 g/mol. Its IUPAC name is 1-[2-[(2-benzylpiperidin-1-yl)methyl]cyclohexyl]-3-(3-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[2-[(2-benzylpiperidin-1-yl)methyl]cyclohexyl]-3-(3-methoxyphenyl)urea
PubChem CID22351216
Molecular FormulaC27H37N3O2
Molecular Weight435.61 g/mol
Exact Mass435.29
IUPAC Name1-[2-[(2-benzylpiperidin-1-yl)methyl]cyclohexyl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)NC2CCCCC2CN2CCCCC2Cc2ccccc2)c1
InChIInChI=1S/C27H37N3O2/c1-32-25-15-9-13-23(19-25)28-27(31)29-26-16-6-5-12-22(26)20-30-17-8-7-14-24(30)18-21-10-3-2-4-11-21/h2-4,9-11,13,15,19,22,24,26H,5-8,12,14,16-18,20H2,1H3,(H2,28,29,31)
InChIKeyMMHQQJIZPRNPBF-UHFFFAOYSA-N
XLogP5.47
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.61
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-benzylpiperidin-1-yl)methyl]cyclohexyl]-3-(3-methoxyphenyl)urea?
The IUPAC name of 1-[2-[(2-benzylpiperidin-1-yl)methyl]cyclohexyl]-3-(3-methoxyphenyl)urea (CID 22351216) is 1-[2-[(2-benzylpiperidin-1-yl)methyl]cyclohexyl]-3-(3-methoxyphenyl)urea.
What is the SMILES notation for 1-[2-[(2-benzylpiperidin-1-yl)methyl]cyclohexyl]-3-(3-methoxyphenyl)urea?
The canonical SMILES for 1-[2-[(2-benzylpiperidin-1-yl)methyl]cyclohexyl]-3-(3-methoxyphenyl)urea is COc1cccc(NC(=O)NC2CCCCC2CN2CCCCC2Cc2ccccc2)c1.
What is the InChIKey of 1-[2-[(2-benzylpiperidin-1-yl)methyl]cyclohexyl]-3-(3-methoxyphenyl)urea?
The InChIKey is MMHQQJIZPRNPBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O2/c1-32-25-15-9-13-23(19-25)28-27(31)29-26-16-6-5-12-22(26)20-30-17-8-7-14-24(30)18-21-10-3-2-4-11-21/h2-4,9-11,13,15,19,22,24,26H,5-8,12,14,16-18,20H2,1H3,(H2,28,29,31).
What are the key properties of 1-[2-[(2-benzylpiperidin-1-yl)methyl]cyclohexyl]-3-(3-methoxyphenyl)urea?
1-[2-[(2-benzylpiperidin-1-yl)methyl]cyclohexyl]-3-(3-methoxyphenyl)urea has a molecular weight of 435.61 g/mol, XLogP of 5.47, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-benzylpiperidin-1-yl)methyl]cyclohexyl]-3-(3-methoxyphenyl)urea is sourced from PubChem (CID 22351216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).