1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[methyl(oxan-2-ylmethyl)amino]ethanone

C21H37N3O3 — CID 86825071

IUPAC1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[methyl(oxan-2-ylmethyl)amino]ethanone
SMILESCN(CC(=O)N1CCC(C(=O)N2CCCCCC2)CC1)CC1CCCCO1
InChIInChI=1S/C21H37N3O3/c1-22(16-19-8-4-7-15-27-19)17-20(25)23-13-9-18(10-14-23)21(26)24-11-5-2-3-6-12-24/h18-19H,2-17H2,1H3
InChIKeyBXUKMJDTWFXFGY-UHFFFAOYSA-N
MW379.55 g/mol
LogP2.13
Rot. Bonds5

About 1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[methyl(oxan-2-ylmethyl)amino]ethanone

1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[methyl(oxan-2-ylmethyl)amino]ethanone (PubChem CID 86825071) has the molecular formula C21H37N3O3 and a molecular weight of 379.55 g/mol. Its IUPAC name is 1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[methyl(oxan-2-ylmethyl)amino]ethanone.

Molecular Properties

Compound Name1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[methyl(oxan-2-ylmethyl)amino]ethanone
PubChem CID86825071
Molecular FormulaC21H37N3O3
Molecular Weight379.55 g/mol
Exact Mass379.28
IUPAC Name1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[methyl(oxan-2-ylmethyl)amino]ethanone
SMILESCN(CC(=O)N1CCC(C(=O)N2CCCCCC2)CC1)CC1CCCCO1
InChIInChI=1S/C21H37N3O3/c1-22(16-19-8-4-7-15-27-19)17-20(25)23-13-9-18(10-14-23)21(26)24-11-5-2-3-6-12-24/h18-19H,2-17H2,1H3
InChIKeyBXUKMJDTWFXFGY-UHFFFAOYSA-N
XLogP2.13
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.55
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(azepan-1-yl)-2-oxoethyl]-N-(oxolan-2-ylmethyl)acetamide
CID 113160273
trans-(1R,2R)-N-methyl-N-[[(2S)-oxan-2-yl]methyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide
CID 98787224
(3S)-1-[methyl(oxan-2-ylmethyl)carbamoyl]piperidine-3-carboxylic acid
CID 81126391
2-[methyl(oxan-2-ylmethyl)amino]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 86825172
2-[methyl-(2-oxo-2-piperidin-1-ylethyl)amino]-1-piperidin-1-ylethanone
CID 58826563
2-(oxan-2-ylmethylamino)-1-piperidin-1-ylethanone
CID 54948766
1-[4-(piperidine-1-carbonyl)piperidin-1-yl]propan-1-one
CID 113003020
N-(oxolan-2-ylmethyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)but-2-ynamide
CID 146092937
[4-(azepane-1-carbonyl)piperidin-1-yl]-cyclopentylmethanone
CID 134029844
4-(4-methylpiperidine-1-carbonyl)-N-[[(2S)-oxolan-2-yl]methyl]piperidine-1-carboxamide
CID 95339170
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-cyclohexylethanone
CID 134029886
N-(1-ethylpiperidin-4-yl)-2-[methyl(oxan-2-ylmethyl)amino]acetamide
CID 86826056

Frequently Asked Questions

What is the IUPAC name of 1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[methyl(oxan-2-ylmethyl)amino]ethanone?
The IUPAC name of 1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[methyl(oxan-2-ylmethyl)amino]ethanone (CID 86825071) is 1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[methyl(oxan-2-ylmethyl)amino]ethanone.
What is the SMILES notation for 1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[methyl(oxan-2-ylmethyl)amino]ethanone?
The canonical SMILES for 1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[methyl(oxan-2-ylmethyl)amino]ethanone is CN(CC(=O)N1CCC(C(=O)N2CCCCCC2)CC1)CC1CCCCO1.
What is the InChIKey of 1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[methyl(oxan-2-ylmethyl)amino]ethanone?
The InChIKey is BXUKMJDTWFXFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N3O3/c1-22(16-19-8-4-7-15-27-19)17-20(25)23-13-9-18(10-14-23)21(26)24-11-5-2-3-6-12-24/h18-19H,2-17H2,1H3.
What are the key properties of 1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[methyl(oxan-2-ylmethyl)amino]ethanone?
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[methyl(oxan-2-ylmethyl)amino]ethanone has a molecular weight of 379.55 g/mol, XLogP of 2.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[methyl(oxan-2-ylmethyl)amino]ethanone is sourced from PubChem (CID 86825071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).