(2R)-N-[3-(azepan-1-yl)propyl]-2-(3-methylphenoxy)butanamide

C20H32N2O2 — CID 30399469

IUPAC(2R)-N-[3-(azepan-1-yl)propyl]-2-(3-methylphenoxy)butanamide
SMILESCC[C@@H](Oc1cccc(C)c1)C(=O)NCCCN1CCCCCC1
InChIInChI=1S/C20H32N2O2/c1-3-19(24-18-11-8-10-17(2)16-18)20(23)21-12-9-15-22-13-6-4-5-7-14-22/h8,10-11,16,19H,3-7,9,12-15H2,1-2H3,(H,21,23)/t19-/m1/s1
InChIKeyBKHHYLNBPAUVPD-LJQANCHMSA-N
MW332.49 g/mol
LogP3.53
Rot. Bonds8

About (2R)-N-[3-(azepan-1-yl)propyl]-2-(3-methylphenoxy)butanamide

(2R)-N-[3-(azepan-1-yl)propyl]-2-(3-methylphenoxy)butanamide (PubChem CID 30399469) has the molecular formula C20H32N2O2 and a molecular weight of 332.49 g/mol. Its IUPAC name is (2R)-N-[3-(azepan-1-yl)propyl]-2-(3-methylphenoxy)butanamide.

Molecular Properties

Compound Name(2R)-N-[3-(azepan-1-yl)propyl]-2-(3-methylphenoxy)butanamide
PubChem CID30399469
Molecular FormulaC20H32N2O2
Molecular Weight332.49 g/mol
Exact Mass332.25
IUPAC Name(2R)-N-[3-(azepan-1-yl)propyl]-2-(3-methylphenoxy)butanamide
SMILESCC[C@@H](Oc1cccc(C)c1)C(=O)NCCCN1CCCCCC1
InChIInChI=1S/C20H32N2O2/c1-3-19(24-18-11-8-10-17(2)16-18)20(23)21-12-9-15-22-13-6-4-5-7-14-22/h8,10-11,16,19H,3-7,9,12-15H2,1-2H3,(H,21,23)/t19-/m1/s1
InChIKeyBKHHYLNBPAUVPD-LJQANCHMSA-N
XLogP3.53
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 53.53
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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Related Compounds

2-(3-methylphenoxy)-N-(3-piperazin-1-ylpropyl)butanamide
CID 119393618
(2S)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-(3-methylphenoxy)butanamide
CID 92684252
(2R)-2-(2,5-dimethylphenoxy)-N-(3-pyrrolidin-1-ylpropyl)butanamide
CID 30386789
(2R)-2-(4-fluorophenoxy)-N-(3-piperidin-1-ylpropyl)butanamide
CID 28576885
(2S)-N-(3-piperidin-1-ylpropyl)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide
CID 100569512
2-(3-methylphenoxy)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide
CID 133187856
(2R)-2-(2-methylphenoxy)-N-(3-piperidin-1-ylpropyl)butanamide
CID 99952065
(2R)-2-(3-chlorophenoxy)-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide
CID 28564718
(2R)-2-(3-methylphenoxy)-N-[2-(1-methylpiperidin-4-yl)ethyl]butanamide
CID 99818310
(2S)-2-(3-methylphenoxy)-N-[3-(4-methylphenyl)propyl]butanamide
CID 92681450
6-[2-(3-methylphenoxy)butanoylamino]hexanoic acid
CID 119352114
N-(3-methylbutyl)-2-(3-methylphenoxy)butanamide
CID 46764187

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[3-(azepan-1-yl)propyl]-2-(3-methylphenoxy)butanamide?
The IUPAC name of (2R)-N-[3-(azepan-1-yl)propyl]-2-(3-methylphenoxy)butanamide (CID 30399469) is (2R)-N-[3-(azepan-1-yl)propyl]-2-(3-methylphenoxy)butanamide.
What is the SMILES notation for (2R)-N-[3-(azepan-1-yl)propyl]-2-(3-methylphenoxy)butanamide?
The canonical SMILES for (2R)-N-[3-(azepan-1-yl)propyl]-2-(3-methylphenoxy)butanamide is CC[C@@H](Oc1cccc(C)c1)C(=O)NCCCN1CCCCCC1.
What is the InChIKey of (2R)-N-[3-(azepan-1-yl)propyl]-2-(3-methylphenoxy)butanamide?
The InChIKey is BKHHYLNBPAUVPD-LJQANCHMSA-N. The full InChI is InChI=1S/C20H32N2O2/c1-3-19(24-18-11-8-10-17(2)16-18)20(23)21-12-9-15-22-13-6-4-5-7-14-22/h8,10-11,16,19H,3-7,9,12-15H2,1-2H3,(H,21,23)/t19-/m1/s1.
What are the key properties of (2R)-N-[3-(azepan-1-yl)propyl]-2-(3-methylphenoxy)butanamide?
(2R)-N-[3-(azepan-1-yl)propyl]-2-(3-methylphenoxy)butanamide has a molecular weight of 332.49 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[3-(azepan-1-yl)propyl]-2-(3-methylphenoxy)butanamide is sourced from PubChem (CID 30399469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).