3-(2-methylpiperidin-1-yl)propyl 4-cyclohexylbenzoate

C22H33NO2 — CID 3048634

IUPAC3-(2-methylpiperidin-1-yl)propyl 4-cyclohexylbenzoate
SMILESCC1CCCCN1CCCOC(=O)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C22H33NO2/c1-18-8-5-6-15-23(18)16-7-17-25-22(24)21-13-11-20(12-14-21)19-9-3-2-4-10-19/h11-14,18-19H,2-10,15-17H2,1H3
InChIKeyHVZBLYFIPJDENZ-UHFFFAOYSA-N
MW343.51 g/mol
LogP5.16
Rot. Bonds6

About 3-(2-methylpiperidin-1-yl)propyl 4-cyclohexylbenzoate

3-(2-methylpiperidin-1-yl)propyl 4-cyclohexylbenzoate (PubChem CID 3048634) has the molecular formula C22H33NO2 and a molecular weight of 343.51 g/mol. Its IUPAC name is 3-(2-methylpiperidin-1-yl)propyl 4-cyclohexylbenzoate.

Molecular Properties

Compound Name3-(2-methylpiperidin-1-yl)propyl 4-cyclohexylbenzoate
PubChem CID3048634
Molecular FormulaC22H33NO2
Molecular Weight343.51 g/mol
Exact Mass343.25
IUPAC Name3-(2-methylpiperidin-1-yl)propyl 4-cyclohexylbenzoate
SMILESCC1CCCCN1CCCOC(=O)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C22H33NO2/c1-18-8-5-6-15-23(18)16-7-17-25-22(24)21-13-11-20(12-14-21)19-9-3-2-4-10-19/h11-14,18-19H,2-10,15-17H2,1H3
InChIKeyHVZBLYFIPJDENZ-UHFFFAOYSA-N
XLogP5.16
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.51
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Ebastine
CID 3191
Fenbutrazate
CID 20395
Tropanserin
CID 68600
Carebastine
CID 65820
8-Azabicyclo(3.2.1)octan-3-ol, 8-methyl-, benzoate (ester), endo-
CID 637578
Piperocaine
CID 10782
8-Methyl-8-azabicyclo[3.2.1]oct-3-yl 3,5-dimethylbenzoate
CID 2837530
Piperocaine Hydrochloride
CID 10781
4-[4-(Benzyloxy)piperidino]butyl-4-fluorobenzoate
CID 10221700
Benzoic acid 1-isopropyl-2,5-dimethyl-piperidin-4-yl ester
CID 586831
3-((S)-1-Propyl-piperidin-3-yl)-benzoic acid methyl ester
CID 10355305
Methyl 4-(piperidin-1-ylmethyl)benzoate
CID 782306

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpiperidin-1-yl)propyl 4-cyclohexylbenzoate?
The IUPAC name of 3-(2-methylpiperidin-1-yl)propyl 4-cyclohexylbenzoate (CID 3048634) is 3-(2-methylpiperidin-1-yl)propyl 4-cyclohexylbenzoate.
What is the SMILES notation for 3-(2-methylpiperidin-1-yl)propyl 4-cyclohexylbenzoate?
The canonical SMILES for 3-(2-methylpiperidin-1-yl)propyl 4-cyclohexylbenzoate is CC1CCCCN1CCCOC(=O)c1ccc(C2CCCCC2)cc1.
What is the InChIKey of 3-(2-methylpiperidin-1-yl)propyl 4-cyclohexylbenzoate?
The InChIKey is HVZBLYFIPJDENZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO2/c1-18-8-5-6-15-23(18)16-7-17-25-22(24)21-13-11-20(12-14-21)19-9-3-2-4-10-19/h11-14,18-19H,2-10,15-17H2,1H3.
What are the key properties of 3-(2-methylpiperidin-1-yl)propyl 4-cyclohexylbenzoate?
3-(2-methylpiperidin-1-yl)propyl 4-cyclohexylbenzoate has a molecular weight of 343.51 g/mol, XLogP of 5.16, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpiperidin-1-yl)propyl 4-cyclohexylbenzoate is sourced from PubChem (CID 3048634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).