1-(3-cyclohexyloxypropyl)-3-[4-(2-methylpiperidin-1-yl)butyl]urea

C20H39N3O2 — CID 55793884

IUPAC1-(3-cyclohexyloxypropyl)-3-[4-(2-methylpiperidin-1-yl)butyl]urea
SMILESCC1CCCCN1CCCCNC(=O)NCCCOC1CCCCC1
InChIInChI=1S/C20H39N3O2/c1-18-10-5-7-15-23(18)16-8-6-13-21-20(24)22-14-9-17-25-19-11-3-2-4-12-19/h18-19H,2-17H2,1H3,(H2,21,22,24)
InChIKeyJGBMKTMDOOPWJB-UHFFFAOYSA-N
MW353.55 g/mol
LogP3.68
Rot. Bonds10

About 1-(3-cyclohexyloxypropyl)-3-[4-(2-methylpiperidin-1-yl)butyl]urea

1-(3-cyclohexyloxypropyl)-3-[4-(2-methylpiperidin-1-yl)butyl]urea (PubChem CID 55793884) has the molecular formula C20H39N3O2 and a molecular weight of 353.55 g/mol. Its IUPAC name is 1-(3-cyclohexyloxypropyl)-3-[4-(2-methylpiperidin-1-yl)butyl]urea.

Molecular Properties

Compound Name1-(3-cyclohexyloxypropyl)-3-[4-(2-methylpiperidin-1-yl)butyl]urea
PubChem CID55793884
Molecular FormulaC20H39N3O2
Molecular Weight353.55 g/mol
Exact Mass353.30
IUPAC Name1-(3-cyclohexyloxypropyl)-3-[4-(2-methylpiperidin-1-yl)butyl]urea
SMILESCC1CCCCN1CCCCNC(=O)NCCCOC1CCCCC1
InChIInChI=1S/C20H39N3O2/c1-18-10-5-7-15-23(18)16-8-6-13-21-20(24)22-14-9-17-25-19-11-3-2-4-12-19/h18-19H,2-17H2,1H3,(H2,21,22,24)
InChIKeyJGBMKTMDOOPWJB-UHFFFAOYSA-N
XLogP3.68
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.55
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-cyclohexyloxypropyl)-3-[4-(2-methylpiperidin-1-yl)butyl]urea?
The IUPAC name of 1-(3-cyclohexyloxypropyl)-3-[4-(2-methylpiperidin-1-yl)butyl]urea (CID 55793884) is 1-(3-cyclohexyloxypropyl)-3-[4-(2-methylpiperidin-1-yl)butyl]urea.
What is the SMILES notation for 1-(3-cyclohexyloxypropyl)-3-[4-(2-methylpiperidin-1-yl)butyl]urea?
The canonical SMILES for 1-(3-cyclohexyloxypropyl)-3-[4-(2-methylpiperidin-1-yl)butyl]urea is CC1CCCCN1CCCCNC(=O)NCCCOC1CCCCC1.
What is the InChIKey of 1-(3-cyclohexyloxypropyl)-3-[4-(2-methylpiperidin-1-yl)butyl]urea?
The InChIKey is JGBMKTMDOOPWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39N3O2/c1-18-10-5-7-15-23(18)16-8-6-13-21-20(24)22-14-9-17-25-19-11-3-2-4-12-19/h18-19H,2-17H2,1H3,(H2,21,22,24).
What are the key properties of 1-(3-cyclohexyloxypropyl)-3-[4-(2-methylpiperidin-1-yl)butyl]urea?
1-(3-cyclohexyloxypropyl)-3-[4-(2-methylpiperidin-1-yl)butyl]urea has a molecular weight of 353.55 g/mol, XLogP of 3.68, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclohexyloxypropyl)-3-[4-(2-methylpiperidin-1-yl)butyl]urea is sourced from PubChem (CID 55793884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).