3-(azepan-1-yl)-2,2-dimethyl-3-oxo-N-(oxolan-2-ylmethyl)propanamide

C16H28N2O3 — CID 108960062

IUPAC3-(azepan-1-yl)-2,2-dimethyl-3-oxo-N-(oxolan-2-ylmethyl)propanamide
SMILESCC(C)(C(=O)NCC1CCCO1)C(=O)N1CCCCCC1
InChIInChI=1S/C16H28N2O3/c1-16(2,14(19)17-12-13-8-7-11-21-13)15(20)18-9-5-3-4-6-10-18/h13H,3-12H2,1-2H3,(H,17,19)
InChIKeyRAGDNFMXWYKZCT-UHFFFAOYSA-N
MW296.41 g/mol
LogP1.71
Rot. Bonds4

About 3-(azepan-1-yl)-2,2-dimethyl-3-oxo-N-(oxolan-2-ylmethyl)propanamide

3-(azepan-1-yl)-2,2-dimethyl-3-oxo-N-(oxolan-2-ylmethyl)propanamide (PubChem CID 108960062) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is 3-(azepan-1-yl)-2,2-dimethyl-3-oxo-N-(oxolan-2-ylmethyl)propanamide.

Molecular Properties

Compound Name3-(azepan-1-yl)-2,2-dimethyl-3-oxo-N-(oxolan-2-ylmethyl)propanamide
PubChem CID108960062
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Name3-(azepan-1-yl)-2,2-dimethyl-3-oxo-N-(oxolan-2-ylmethyl)propanamide
SMILESCC(C)(C(=O)NCC1CCCO1)C(=O)N1CCCCCC1
InChIInChI=1S/C16H28N2O3/c1-16(2,14(19)17-12-13-8-7-11-21-13)15(20)18-9-5-3-4-6-10-18/h13H,3-12H2,1-2H3,(H,17,19)
InChIKeyRAGDNFMXWYKZCT-UHFFFAOYSA-N
XLogP1.71
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxo-N-(oxolan-2-ylmethyl)propanamide
CID 108960037
2,2-dimethyl-3-(oxan-2-ylmethylamino)-3-oxopropanoic acid
CID 82820907
2-bromo-2-methyl-N-(oxolan-2-ylmethyl)propanamide
CID 82108842
2,2-dimethyl-N-(oxolan-2-ylmethyl)-N'-pentylpropanediamide
CID 108960054
2,2-dimethyl-1-[4-(oxolan-2-ylmethylamino)piperidin-1-yl]propan-1-one
CID 79032608
4-methyl-N-[[(2R)-oxolan-2-yl]methyl]-1,4-diazepane-1-carboxamide
CID 29001880
4-methyl-N-[[(2S)-oxolan-2-yl]methyl]-1,4-diazepane-1-carboxamide
CID 29001877
tert-butyl 4-[[(2R)-oxolan-2-yl]methylcarbamoyl]piperidine-1-carboxylate
CID 41242425
2-amino-2-methyl-N-(oxan-2-ylmethyl)propanamide;hydrochloride
CID 119300308
1-(azepan-1-yl)-2-[[(2R)-oxolan-2-yl]methylamino]ethanone
CID 7437129
4-methyl-N-(oxolan-2-ylmethyl)piperidine-1-carboxamide
CID 75864044
2-(oxolan-2-ylmethylamino)-1-piperidin-1-ylpropan-1-one
CID 43083350

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)-2,2-dimethyl-3-oxo-N-(oxolan-2-ylmethyl)propanamide?
The IUPAC name of 3-(azepan-1-yl)-2,2-dimethyl-3-oxo-N-(oxolan-2-ylmethyl)propanamide (CID 108960062) is 3-(azepan-1-yl)-2,2-dimethyl-3-oxo-N-(oxolan-2-ylmethyl)propanamide.
What is the SMILES notation for 3-(azepan-1-yl)-2,2-dimethyl-3-oxo-N-(oxolan-2-ylmethyl)propanamide?
The canonical SMILES for 3-(azepan-1-yl)-2,2-dimethyl-3-oxo-N-(oxolan-2-ylmethyl)propanamide is CC(C)(C(=O)NCC1CCCO1)C(=O)N1CCCCCC1.
What is the InChIKey of 3-(azepan-1-yl)-2,2-dimethyl-3-oxo-N-(oxolan-2-ylmethyl)propanamide?
The InChIKey is RAGDNFMXWYKZCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-16(2,14(19)17-12-13-8-7-11-21-13)15(20)18-9-5-3-4-6-10-18/h13H,3-12H2,1-2H3,(H,17,19).
What are the key properties of 3-(azepan-1-yl)-2,2-dimethyl-3-oxo-N-(oxolan-2-ylmethyl)propanamide?
3-(azepan-1-yl)-2,2-dimethyl-3-oxo-N-(oxolan-2-ylmethyl)propanamide has a molecular weight of 296.41 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-yl)-2,2-dimethyl-3-oxo-N-(oxolan-2-ylmethyl)propanamide is sourced from PubChem (CID 108960062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).