(2S)-N-(cyanomethyl)-2-cyclopentyloxy-N-phenylbutanamide

C17H22N2O2 — CID 97095287

IUPAC(2S)-N-(cyanomethyl)-2-cyclopentyloxy-N-phenylbutanamide
SMILESCC[C@H](OC1CCCC1)C(=O)N(CC#N)c1ccccc1
InChIInChI=1S/C17H22N2O2/c1-2-16(21-15-10-6-7-11-15)17(20)19(13-12-18)14-8-4-3-5-9-14/h3-5,8-9,15-16H,2,6-7,10-11,13H2,1H3/t16-/m0/s1
InChIKeyRHZAHPJMNIJLLU-INIZCTEOSA-N
MW286.38 g/mol
LogP3.28
Rot. Bonds6

About (2S)-N-(cyanomethyl)-2-cyclopentyloxy-N-phenylbutanamide

(2S)-N-(cyanomethyl)-2-cyclopentyloxy-N-phenylbutanamide (PubChem CID 97095287) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is (2S)-N-(cyanomethyl)-2-cyclopentyloxy-N-phenylbutanamide.

Molecular Properties

Compound Name(2S)-N-(cyanomethyl)-2-cyclopentyloxy-N-phenylbutanamide
PubChem CID97095287
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name(2S)-N-(cyanomethyl)-2-cyclopentyloxy-N-phenylbutanamide
SMILESCC[C@H](OC1CCCC1)C(=O)N(CC#N)c1ccccc1
InChIInChI=1S/C17H22N2O2/c1-2-16(21-15-10-6-7-11-15)17(20)19(13-12-18)14-8-4-3-5-9-14/h3-5,8-9,15-16H,2,6-7,10-11,13H2,1H3/t16-/m0/s1
InChIKeyRHZAHPJMNIJLLU-INIZCTEOSA-N
XLogP3.28
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(cyanomethyl)-2-cyclopentyloxy-N-phenylbutanamide?
The IUPAC name of (2S)-N-(cyanomethyl)-2-cyclopentyloxy-N-phenylbutanamide (CID 97095287) is (2S)-N-(cyanomethyl)-2-cyclopentyloxy-N-phenylbutanamide.
What is the SMILES notation for (2S)-N-(cyanomethyl)-2-cyclopentyloxy-N-phenylbutanamide?
The canonical SMILES for (2S)-N-(cyanomethyl)-2-cyclopentyloxy-N-phenylbutanamide is CC[C@H](OC1CCCC1)C(=O)N(CC#N)c1ccccc1.
What is the InChIKey of (2S)-N-(cyanomethyl)-2-cyclopentyloxy-N-phenylbutanamide?
The InChIKey is RHZAHPJMNIJLLU-INIZCTEOSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-2-16(21-15-10-6-7-11-15)17(20)19(13-12-18)14-8-4-3-5-9-14/h3-5,8-9,15-16H,2,6-7,10-11,13H2,1H3/t16-/m0/s1.
What are the key properties of (2S)-N-(cyanomethyl)-2-cyclopentyloxy-N-phenylbutanamide?
(2S)-N-(cyanomethyl)-2-cyclopentyloxy-N-phenylbutanamide has a molecular weight of 286.38 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(cyanomethyl)-2-cyclopentyloxy-N-phenylbutanamide is sourced from PubChem (CID 97095287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).