2-(4-methyl-1,4-diazepan-1-yl)-1-[(2S)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone

C19H36N4O2 — CID 171358951

IUPAC2-(4-methyl-1,4-diazepan-1-yl)-1-[(2S)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone
SMILESCN1CCCN(CC(=O)N2CCCO[C@@H](CN3CCCCC3)C2)CC1
InChIInChI=1S/C19H36N4O2/c1-20-7-5-10-22(13-12-20)17-19(24)23-11-6-14-25-18(16-23)15-21-8-3-2-4-9-21/h18H,2-17H2,1H3/t18-/m0/s1
InChIKeySCLQNQXRBPMFOA-SFHVURJKSA-N
MW352.52 g/mol
LogP0.73
Rot. Bonds4

About 2-(4-methyl-1,4-diazepan-1-yl)-1-[(2S)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone

2-(4-methyl-1,4-diazepan-1-yl)-1-[(2S)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone (PubChem CID 171358951) has the molecular formula C19H36N4O2 and a molecular weight of 352.52 g/mol. Its IUPAC name is 2-(4-methyl-1,4-diazepan-1-yl)-1-[(2S)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone.

Molecular Properties

Compound Name2-(4-methyl-1,4-diazepan-1-yl)-1-[(2S)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone
PubChem CID171358951
Molecular FormulaC19H36N4O2
Molecular Weight352.52 g/mol
Exact Mass352.28
IUPAC Name2-(4-methyl-1,4-diazepan-1-yl)-1-[(2S)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone
SMILESCN1CCCN(CC(=O)N2CCCO[C@@H](CN3CCCCC3)C2)CC1
InChIInChI=1S/C19H36N4O2/c1-20-7-5-10-22(13-12-20)17-19(24)23-11-6-14-25-18(16-23)15-21-8-3-2-4-9-21/h18H,2-17H2,1H3/t18-/m0/s1
InChIKeySCLQNQXRBPMFOA-SFHVURJKSA-N
XLogP0.73
TPSA39.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.52
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(4-methyl-1,4-diazepan-1-yl)-1-[(2S)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone with MolForge

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Related Compounds

1-Methyl-4-{2-oxo-2-[4-(tetrahydrofuran-2-ylmethyl)piperazin-1-yl]ethyl}-1,4-diazepane
CID 50963380
N-methyl-N-(2-propan-2-yloxyethyl)-2-(4-propan-2-yloxypiperidin-1-yl)acetamide
CID 172511115
2-(Azepan-1-yl)-1-(2-methylmorpholin-4-yl)ethanone
CID 51074710
1-(Azepan-1-yl)-2-[4-[2-(2-methylmorpholin-4-yl)-2-oxoethyl]piperazin-1-yl]ethanone
CID 55473989
2-(Azepan-1-yl)-1-(2,6-dimethylmorpholin-4-yl)ethanone
CID 86910436
2-(azepan-1-yl)-1-[(2R)-2-methylmorpholin-4-yl]ethanone
CID 94823035
2-(azepan-1-yl)-1-[(2S)-2-methylmorpholin-4-yl]ethanone
CID 94823036
2-(4-methyl-1,4-diazepan-1-yl)-1-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]ethanone
CID 95127538
1-(Azepan-1-yl)-2-(2,6-dimethylmorpholin-4-yl)ethane-1,2-dione
CID 108503973
2-(4-methyl-1,4-diazepan-1-yl)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]ethanone
CID 124754164
1-(Azepan-1-yl)-2-[4-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]piperazin-1-yl]ethanone
CID 127352883
1-(Azepan-1-yl)-2-(2-methylmorpholin-4-yl)ethanone
CID 128437693

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-1,4-diazepan-1-yl)-1-[(2S)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone?
The IUPAC name of 2-(4-methyl-1,4-diazepan-1-yl)-1-[(2S)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone (CID 171358951) is 2-(4-methyl-1,4-diazepan-1-yl)-1-[(2S)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone.
What is the SMILES notation for 2-(4-methyl-1,4-diazepan-1-yl)-1-[(2S)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone?
The canonical SMILES for 2-(4-methyl-1,4-diazepan-1-yl)-1-[(2S)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone is CN1CCCN(CC(=O)N2CCCO[C@@H](CN3CCCCC3)C2)CC1.
What is the InChIKey of 2-(4-methyl-1,4-diazepan-1-yl)-1-[(2S)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone?
The InChIKey is SCLQNQXRBPMFOA-SFHVURJKSA-N. The full InChI is InChI=1S/C19H36N4O2/c1-20-7-5-10-22(13-12-20)17-19(24)23-11-6-14-25-18(16-23)15-21-8-3-2-4-9-21/h18H,2-17H2,1H3/t18-/m0/s1.
What are the key properties of 2-(4-methyl-1,4-diazepan-1-yl)-1-[(2S)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone?
2-(4-methyl-1,4-diazepan-1-yl)-1-[(2S)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone has a molecular weight of 352.52 g/mol, XLogP of 0.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-1,4-diazepan-1-yl)-1-[(2S)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone is sourced from PubChem (CID 171358951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).