N'-[(1R,2S)-2-hydroxycyclohexyl]-N-octylpropanediamide

C17H32N2O3 — CID 53238846

IUPACN'-[(1R,2S)-2-hydroxycyclohexyl]-N-octylpropanediamide
SMILESCCCCCCCCNC(=O)CC(=O)N[C@@H]1CCCC[C@@H]1O
InChIInChI=1S/C17H32N2O3/c1-2-3-4-5-6-9-12-18-16(21)13-17(22)19-14-10-7-8-11-15(14)20/h14-15,20H,2-13H2,1H3,(H,18,21)(H,19,22)/t14-,15+/m1/s1
InChIKeyLSQQRSJCZUFJEY-CABCVRRESA-N
MW312.45 g/mol
LogP2.27
Rot. Bonds10

About N'-[(1R,2S)-2-hydroxycyclohexyl]-N-octylpropanediamide

N'-[(1R,2S)-2-hydroxycyclohexyl]-N-octylpropanediamide (PubChem CID 53238846) has the molecular formula C17H32N2O3 and a molecular weight of 312.45 g/mol. Its IUPAC name is N'-[(1R,2S)-2-hydroxycyclohexyl]-N-octylpropanediamide.

Molecular Properties

Compound NameN'-[(1R,2S)-2-hydroxycyclohexyl]-N-octylpropanediamide
PubChem CID53238846
Molecular FormulaC17H32N2O3
Molecular Weight312.45 g/mol
Exact Mass312.24
IUPAC NameN'-[(1R,2S)-2-hydroxycyclohexyl]-N-octylpropanediamide
SMILESCCCCCCCCNC(=O)CC(=O)N[C@@H]1CCCC[C@@H]1O
InChIInChI=1S/C17H32N2O3/c1-2-3-4-5-6-9-12-18-16(21)13-17(22)19-14-10-7-8-11-15(14)20/h14-15,20H,2-13H2,1H3,(H,18,21)(H,19,22)/t14-,15+/m1/s1
InChIKeyLSQQRSJCZUFJEY-CABCVRRESA-N
XLogP2.27
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(1R,2S)-2-hydroxycyclohexyl]-N-octylpropanediamide?
The IUPAC name of N'-[(1R,2S)-2-hydroxycyclohexyl]-N-octylpropanediamide (CID 53238846) is N'-[(1R,2S)-2-hydroxycyclohexyl]-N-octylpropanediamide.
What is the SMILES notation for N'-[(1R,2S)-2-hydroxycyclohexyl]-N-octylpropanediamide?
The canonical SMILES for N'-[(1R,2S)-2-hydroxycyclohexyl]-N-octylpropanediamide is CCCCCCCCNC(=O)CC(=O)N[C@@H]1CCCC[C@@H]1O.
What is the InChIKey of N'-[(1R,2S)-2-hydroxycyclohexyl]-N-octylpropanediamide?
The InChIKey is LSQQRSJCZUFJEY-CABCVRRESA-N. The full InChI is InChI=1S/C17H32N2O3/c1-2-3-4-5-6-9-12-18-16(21)13-17(22)19-14-10-7-8-11-15(14)20/h14-15,20H,2-13H2,1H3,(H,18,21)(H,19,22)/t14-,15+/m1/s1.
What are the key properties of N'-[(1R,2S)-2-hydroxycyclohexyl]-N-octylpropanediamide?
N'-[(1R,2S)-2-hydroxycyclohexyl]-N-octylpropanediamide has a molecular weight of 312.45 g/mol, XLogP of 2.27, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1R,2S)-2-hydroxycyclohexyl]-N-octylpropanediamide is sourced from PubChem (CID 53238846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).