N-[(2R,3S)-2-ethenyloxan-3-yl]-4-(2-hydroxyethyl)azepane-1-carboxamide

C16H28N2O3 — CID 164636304

IUPACN-[(2R,3S)-2-ethenyloxan-3-yl]-4-(2-hydroxyethyl)azepane-1-carboxamide
SMILESC=C[C@H]1OCCC[C@@H]1NC(=O)N1CCCC(CCO)CC1
InChIInChI=1S/C16H28N2O3/c1-2-15-14(6-4-12-21-15)17-16(20)18-9-3-5-13(7-10-18)8-11-19/h2,13-15,19H,1,3-12H2,(H,17,20)/t13?,14-,15+/m0/s1
InChIKeyREFCCSOGLKJBNB-NOYMGPGASA-N
MW296.41 g/mol
LogP1.91
Rot. Bonds4

About N-[(2R,3S)-2-ethenyloxan-3-yl]-4-(2-hydroxyethyl)azepane-1-carboxamide

N-[(2R,3S)-2-ethenyloxan-3-yl]-4-(2-hydroxyethyl)azepane-1-carboxamide (PubChem CID 164636304) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is N-[(2R,3S)-2-ethenyloxan-3-yl]-4-(2-hydroxyethyl)azepane-1-carboxamide.

Molecular Properties

Compound NameN-[(2R,3S)-2-ethenyloxan-3-yl]-4-(2-hydroxyethyl)azepane-1-carboxamide
PubChem CID164636304
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC NameN-[(2R,3S)-2-ethenyloxan-3-yl]-4-(2-hydroxyethyl)azepane-1-carboxamide
SMILESC=C[C@H]1OCCC[C@@H]1NC(=O)N1CCCC(CCO)CC1
InChIInChI=1S/C16H28N2O3/c1-2-15-14(6-4-12-21-15)17-16(20)18-9-3-5-13(7-10-18)8-11-19/h2,13-15,19H,1,3-12H2,(H,17,20)/t13?,14-,15+/m0/s1
InChIKeyREFCCSOGLKJBNB-NOYMGPGASA-N
XLogP1.91
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1-cyclopentylpiperidin-4-yl)-4-(2-hydroxyethyl)azepane-1-carboxamide
CID 128867850
[3-(2-hydroxyethyl)piperidin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 103855486
1-[4-(2-hydroxyethyl)azepan-1-yl]-2,2-dimethylpropan-1-one
CID 155951870
1-[3-(2-hydroxyethyl)piperidin-1-yl]-3-(oxolan-2-yl)propan-1-one
CID 62357278
N-[2-(hydroxymethyl)cyclopentyl]-4-methylpiperidine-1-carboxamide
CID 106360522
N-[2-(hydroxymethyl)cyclohexyl]morpholine-4-carboxamide
CID 103721884
2-[(4-propylpiperidine-1-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 64815387
2-[[3-(hydroxymethyl)piperidine-1-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 64815349
1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]but-3-en-1-one
CID 114799302
N-(2-methyloxolan-3-yl)azetidine-1-carboxamide
CID 126999523
4-(hydroxymethyl)-N-methylazepane-1-carboxamide
CID 130892258
(3R)-3-(hydroxymethyl)-N-[(1S,2S)-2-propan-2-ylcyclohexyl]piperidine-1-carboxamide
CID 100857700

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-2-ethenyloxan-3-yl]-4-(2-hydroxyethyl)azepane-1-carboxamide?
The IUPAC name of N-[(2R,3S)-2-ethenyloxan-3-yl]-4-(2-hydroxyethyl)azepane-1-carboxamide (CID 164636304) is N-[(2R,3S)-2-ethenyloxan-3-yl]-4-(2-hydroxyethyl)azepane-1-carboxamide.
What is the SMILES notation for N-[(2R,3S)-2-ethenyloxan-3-yl]-4-(2-hydroxyethyl)azepane-1-carboxamide?
The canonical SMILES for N-[(2R,3S)-2-ethenyloxan-3-yl]-4-(2-hydroxyethyl)azepane-1-carboxamide is C=C[C@H]1OCCC[C@@H]1NC(=O)N1CCCC(CCO)CC1.
What is the InChIKey of N-[(2R,3S)-2-ethenyloxan-3-yl]-4-(2-hydroxyethyl)azepane-1-carboxamide?
The InChIKey is REFCCSOGLKJBNB-NOYMGPGASA-N. The full InChI is InChI=1S/C16H28N2O3/c1-2-15-14(6-4-12-21-15)17-16(20)18-9-3-5-13(7-10-18)8-11-19/h2,13-15,19H,1,3-12H2,(H,17,20)/t13?,14-,15+/m0/s1.
What are the key properties of N-[(2R,3S)-2-ethenyloxan-3-yl]-4-(2-hydroxyethyl)azepane-1-carboxamide?
N-[(2R,3S)-2-ethenyloxan-3-yl]-4-(2-hydroxyethyl)azepane-1-carboxamide has a molecular weight of 296.41 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-2-ethenyloxan-3-yl]-4-(2-hydroxyethyl)azepane-1-carboxamide is sourced from PubChem (CID 164636304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).