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

C16H32N4O2 — CID 131917333

IUPAC1-[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-2-(4-ethylpiperazin-1-yl)ethanone
SMILESCCN1CCN(CC(=O)N2CCOCC(CN(C)C)C2)CC1
InChIInChI=1S/C16H32N4O2/c1-4-18-5-7-19(8-6-18)13-16(21)20-9-10-22-14-15(12-20)11-17(2)3/h15H,4-14H2,1-3H3
InChIKeyQENWTJAROSJPNR-UHFFFAOYSA-N
MW312.46 g/mol
LogP-0.34
Rot. Bonds5

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

1-[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-2-(4-ethylpiperazin-1-yl)ethanone (PubChem CID 131917333) has the molecular formula C16H32N4O2 and a molecular weight of 312.46 g/mol. Its IUPAC name is 1-[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-2-(4-ethylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name1-[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-2-(4-ethylpiperazin-1-yl)ethanone
PubChem CID131917333
Molecular FormulaC16H32N4O2
Molecular Weight312.46 g/mol
Exact Mass312.25
IUPAC Name1-[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-2-(4-ethylpiperazin-1-yl)ethanone
SMILESCCN1CCN(CC(=O)N2CCOCC(CN(C)C)C2)CC1
InChIInChI=1S/C16H32N4O2/c1-4-18-5-7-19(8-6-18)13-16(21)20-9-10-22-14-15(12-20)11-17(2)3/h15H,4-14H2,1-3H3
InChIKeyQENWTJAROSJPNR-UHFFFAOYSA-N
XLogP-0.34
TPSA39.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 5-0.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-2-(4-methylpiperidin-1-yl)ethanone
CID 131937464
1-[3-[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-3-oxopropyl]pyrrolidin-2-one
CID 131943275
[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-(3-methylthiophen-2-yl)methanone
CID 91794608
(3-chlorothiophen-2-yl)-[(6R)-6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]methanone
CID 124749226
2-[(2S)-2-[(dimethylamino)methyl]morpholin-4-yl]-1-[(2R)-2-ethylmorpholin-4-yl]ethanone
CID 100843897
N,N-dimethyl-4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carboxamide
CID 52542447
1-[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-4-(4-ethoxy-3-methylphenyl)butan-1-one
CID 135106390
[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-[3-(4-hydroxyphenyl)phenyl]methanone
CID 118795623
1-[3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]-2-(4-ethylpiperazin-1-yl)ethanone
CID 166623282
N-methyl-N-(4-methylcyclohexyl)-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]acetamide
CID 55409131
1-[3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidin-1-yl]-2-morpholin-4-ylethanone
CID 128997041
3-[3-[(6S)-6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-3-oxopropyl]-2-methyl-1H-quinolin-4-one
CID 124752091

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-2-(4-ethylpiperazin-1-yl)ethanone?
The IUPAC name of 1-[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-2-(4-ethylpiperazin-1-yl)ethanone (CID 131917333) is 1-[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-2-(4-ethylpiperazin-1-yl)ethanone.
What is the SMILES notation for 1-[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-2-(4-ethylpiperazin-1-yl)ethanone?
The canonical SMILES for 1-[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-2-(4-ethylpiperazin-1-yl)ethanone is CCN1CCN(CC(=O)N2CCOCC(CN(C)C)C2)CC1.
What is the InChIKey of 1-[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-2-(4-ethylpiperazin-1-yl)ethanone?
The InChIKey is QENWTJAROSJPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N4O2/c1-4-18-5-7-19(8-6-18)13-16(21)20-9-10-22-14-15(12-20)11-17(2)3/h15H,4-14H2,1-3H3.
What are the key properties of 1-[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-2-(4-ethylpiperazin-1-yl)ethanone?
1-[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-2-(4-ethylpiperazin-1-yl)ethanone has a molecular weight of 312.46 g/mol, XLogP of -0.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-2-(4-ethylpiperazin-1-yl)ethanone is sourced from PubChem (CID 131917333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).