4-phenylbutyl (2S)-1-[(1-methylcyclohexyl)methylcarbamoyl]piperidine-2-carboxylate

C25H38N2O3 — CID 11742535

IUPAC4-phenylbutyl (2S)-1-[(1-methylcyclohexyl)methylcarbamoyl]piperidine-2-carboxylate
SMILESCC1(CNC(=O)N2CCCC[C@H]2C(=O)OCCCCc2ccccc2)CCCCC1
InChIInChI=1S/C25H38N2O3/c1-25(16-8-3-9-17-25)20-26-24(29)27-18-10-6-15-22(27)23(28)30-19-11-7-14-21-12-4-2-5-13-21/h2,4-5,12-13,22H,3,6-11,14-20H2,1H3,(H,26,29)/t22-/m0/s1
InChIKeyHJIZDANVSDOPSF-QFIPXVFZSA-N
MW414.59 g/mol
LogP5.09
Rot. Bonds8

About 4-phenylbutyl (2S)-1-[(1-methylcyclohexyl)methylcarbamoyl]piperidine-2-carboxylate

4-phenylbutyl (2S)-1-[(1-methylcyclohexyl)methylcarbamoyl]piperidine-2-carboxylate (PubChem CID 11742535) has the molecular formula C25H38N2O3 and a molecular weight of 414.59 g/mol. Its IUPAC name is 4-phenylbutyl (2S)-1-[(1-methylcyclohexyl)methylcarbamoyl]piperidine-2-carboxylate.

Molecular Properties

Compound Name4-phenylbutyl (2S)-1-[(1-methylcyclohexyl)methylcarbamoyl]piperidine-2-carboxylate
PubChem CID11742535
Molecular FormulaC25H38N2O3
Molecular Weight414.59 g/mol
Exact Mass414.29
IUPAC Name4-phenylbutyl (2S)-1-[(1-methylcyclohexyl)methylcarbamoyl]piperidine-2-carboxylate
SMILESCC1(CNC(=O)N2CCCC[C@H]2C(=O)OCCCCc2ccccc2)CCCCC1
InChIInChI=1S/C25H38N2O3/c1-25(16-8-3-9-17-25)20-26-24(29)27-18-10-6-15-22(27)23(28)30-19-11-7-14-21-12-4-2-5-13-21/h2,4-5,12-13,22H,3,6-11,14-20H2,1H3,(H,26,29)/t22-/m0/s1
InChIKeyHJIZDANVSDOPSF-QFIPXVFZSA-N
XLogP5.09
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.59
LogP ≤ 55.09
H-Bond Donors ≤ 51
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 4-phenylbutyl (2S)-1-[(1-methylcyclohexyl)methylcarbamoyl]piperidine-2-carboxylate?
The IUPAC name of 4-phenylbutyl (2S)-1-[(1-methylcyclohexyl)methylcarbamoyl]piperidine-2-carboxylate (CID 11742535) is 4-phenylbutyl (2S)-1-[(1-methylcyclohexyl)methylcarbamoyl]piperidine-2-carboxylate.
What is the SMILES notation for 4-phenylbutyl (2S)-1-[(1-methylcyclohexyl)methylcarbamoyl]piperidine-2-carboxylate?
The canonical SMILES for 4-phenylbutyl (2S)-1-[(1-methylcyclohexyl)methylcarbamoyl]piperidine-2-carboxylate is CC1(CNC(=O)N2CCCC[C@H]2C(=O)OCCCCc2ccccc2)CCCCC1.
What is the InChIKey of 4-phenylbutyl (2S)-1-[(1-methylcyclohexyl)methylcarbamoyl]piperidine-2-carboxylate?
The InChIKey is HJIZDANVSDOPSF-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H38N2O3/c1-25(16-8-3-9-17-25)20-26-24(29)27-18-10-6-15-22(27)23(28)30-19-11-7-14-21-12-4-2-5-13-21/h2,4-5,12-13,22H,3,6-11,14-20H2,1H3,(H,26,29)/t22-/m0/s1.
What are the key properties of 4-phenylbutyl (2S)-1-[(1-methylcyclohexyl)methylcarbamoyl]piperidine-2-carboxylate?
4-phenylbutyl (2S)-1-[(1-methylcyclohexyl)methylcarbamoyl]piperidine-2-carboxylate has a molecular weight of 414.59 g/mol, XLogP of 5.09, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylbutyl (2S)-1-[(1-methylcyclohexyl)methylcarbamoyl]piperidine-2-carboxylate is sourced from PubChem (CID 11742535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).