1-[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-2-(4-methylpiperidin-1-yl)ethanone

C16H31N3O2 — CID 131937464

IUPAC1-[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-2-(4-methylpiperidin-1-yl)ethanone
SMILESCC1CCN(CC(=O)N2CCOCC(CN(C)C)C2)CC1
InChIInChI=1S/C16H31N3O2/c1-14-4-6-18(7-5-14)12-16(20)19-8-9-21-13-15(11-19)10-17(2)3/h14-15H,4-13H2,1-3H3
InChIKeyMVUWETRYQSIZDD-UHFFFAOYSA-N
MW297.44 g/mol
LogP0.75
Rot. Bonds4

About 1-[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-2-(4-methylpiperidin-1-yl)ethanone

1-[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-2-(4-methylpiperidin-1-yl)ethanone (PubChem CID 131937464) has the molecular formula C16H31N3O2 and a molecular weight of 297.44 g/mol. Its IUPAC name is 1-[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-2-(4-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name1-[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-2-(4-methylpiperidin-1-yl)ethanone
PubChem CID131937464
Molecular FormulaC16H31N3O2
Molecular Weight297.44 g/mol
Exact Mass297.24
IUPAC Name1-[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-2-(4-methylpiperidin-1-yl)ethanone
SMILESCC1CCN(CC(=O)N2CCOCC(CN(C)C)C2)CC1
InChIInChI=1S/C16H31N3O2/c1-14-4-6-18(7-5-14)12-16(20)19-8-9-21-13-15(11-19)10-17(2)3/h14-15H,4-13H2,1-3H3
InChIKeyMVUWETRYQSIZDD-UHFFFAOYSA-N
XLogP0.75
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-2-(4-ethylpiperazin-1-yl)ethanone
CID 131917333
N-methyl-N-(4-methylcyclohexyl)-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]acetamide
CID 55409131
1-[3-[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-3-oxopropyl]pyrrolidin-2-one
CID 131943275
2-[methyl-[1-[[(3R)-oxolan-3-yl]methyl]piperidin-4-yl]amino]-1-(4-methylpiperidin-1-yl)ethanone
CID 95901062
2-(4-methylpiperidin-1-yl)-1-pyrrolidin-1-ylethanone
CID 39903910
2-[4-(2-methylpropyl)piperidin-1-yl]-1-morpholin-4-ylethanone
CID 145317208
1-(4-methylpiperidin-1-yl)-2-[3-(morpholine-4-carbonyl)piperidin-1-yl]ethanone
CID 134051301
[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-(3-methylthiophen-2-yl)methanone
CID 91794608
2-(4-aminopiperidin-1-yl)-1-morpholin-4-ylethanone;dihydrochloride
CID 56773516
(3-chlorothiophen-2-yl)-[(6R)-6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]methanone
CID 124749226
2-[4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]acetic acid
CID 43521829
N,N-dimethyl-2-(4-methylpiperidin-1-yl)acetamide;ethane
CID 145317125

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-2-(4-methylpiperidin-1-yl)ethanone?
The IUPAC name of 1-[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-2-(4-methylpiperidin-1-yl)ethanone (CID 131937464) is 1-[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-2-(4-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 1-[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-2-(4-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 1-[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-2-(4-methylpiperidin-1-yl)ethanone is CC1CCN(CC(=O)N2CCOCC(CN(C)C)C2)CC1.
What is the InChIKey of 1-[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-2-(4-methylpiperidin-1-yl)ethanone?
The InChIKey is MVUWETRYQSIZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O2/c1-14-4-6-18(7-5-14)12-16(20)19-8-9-21-13-15(11-19)10-17(2)3/h14-15H,4-13H2,1-3H3.
What are the key properties of 1-[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-2-(4-methylpiperidin-1-yl)ethanone?
1-[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-2-(4-methylpiperidin-1-yl)ethanone has a molecular weight of 297.44 g/mol, XLogP of 0.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-2-(4-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 131937464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).