1-[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-4-(4-ethoxy-3-methylphenyl)butan-1-one

C21H34N2O3 — CID 135106390

IUPAC1-[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-4-(4-ethoxy-3-methylphenyl)butan-1-one
SMILESCCOc1ccc(CCCC(=O)N2CCOCC(CN(C)C)C2)cc1C
InChIInChI=1S/C21H34N2O3/c1-5-26-20-10-9-18(13-17(20)2)7-6-8-21(24)23-11-12-25-16-19(15-23)14-22(3)4/h9-10,13,19H,5-8,11-12,14-16H2,1-4H3
InChIKeyCTXLIHCSADKAEQ-UHFFFAOYSA-N
MW362.51 g/mol
LogP2.75
Rot. Bonds8

About 1-[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-4-(4-ethoxy-3-methylphenyl)butan-1-one

1-[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-4-(4-ethoxy-3-methylphenyl)butan-1-one (PubChem CID 135106390) has the molecular formula C21H34N2O3 and a molecular weight of 362.51 g/mol. Its IUPAC name is 1-[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-4-(4-ethoxy-3-methylphenyl)butan-1-one.

Molecular Properties

Compound Name1-[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-4-(4-ethoxy-3-methylphenyl)butan-1-one
PubChem CID135106390
Molecular FormulaC21H34N2O3
Molecular Weight362.51 g/mol
Exact Mass362.26
IUPAC Name1-[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-4-(4-ethoxy-3-methylphenyl)butan-1-one
SMILESCCOc1ccc(CCCC(=O)N2CCOCC(CN(C)C)C2)cc1C
InChIInChI=1S/C21H34N2O3/c1-5-26-20-10-9-18(13-17(20)2)7-6-8-21(24)23-11-12-25-16-19(15-23)14-22(3)4/h9-10,13,19H,5-8,11-12,14-16H2,1-4H3
InChIKeyCTXLIHCSADKAEQ-UHFFFAOYSA-N
XLogP2.75
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-ethoxy-3-methylphenyl)-1-[4-(2H-tetrazol-5-yl)piperidin-1-yl]butan-1-one
CID 46991069
N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4-(4-ethoxy-3-methylphenyl)-N-methylbutanamide
CID 134700087
4-(3,4-dimethylphenyl)-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]butan-1-one
CID 110624580
[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-(3-methylthiophen-2-yl)methanone
CID 91794608
4-[2-(4-ethoxy-3-methylphenyl)ethyl-methylamino]butan-2-one
CID 115236050
1-[3-[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-3-oxopropyl]pyrrolidin-2-one
CID 131943275
2-(4-ethoxy-3-methylphenyl)-1-(4-hydroxypiperidin-1-yl)ethanone
CID 98021084
1-[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-2-(4-methylpiperidin-1-yl)ethanone
CID 131937464
3-(3,4-diethoxyphenyl)-1-[(3S)-3-methylpiperidin-1-yl]propan-1-one
CID 28633710
N-(4-ethoxy-3-methylphenyl)morpholine-4-carboxamide
CID 47410728
(6R)-6-[(dimethylamino)methyl]-N-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]-1,4-oxazepane-4-carboxamide
CID 125179098
(3R)-4-[4-(4-methylphenyl)butanoyl]morpholine-3-carboxylic acid
CID 125152832

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-4-(4-ethoxy-3-methylphenyl)butan-1-one?
The IUPAC name of 1-[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-4-(4-ethoxy-3-methylphenyl)butan-1-one (CID 135106390) is 1-[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-4-(4-ethoxy-3-methylphenyl)butan-1-one.
What is the SMILES notation for 1-[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-4-(4-ethoxy-3-methylphenyl)butan-1-one?
The canonical SMILES for 1-[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-4-(4-ethoxy-3-methylphenyl)butan-1-one is CCOc1ccc(CCCC(=O)N2CCOCC(CN(C)C)C2)cc1C.
What is the InChIKey of 1-[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-4-(4-ethoxy-3-methylphenyl)butan-1-one?
The InChIKey is CTXLIHCSADKAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O3/c1-5-26-20-10-9-18(13-17(20)2)7-6-8-21(24)23-11-12-25-16-19(15-23)14-22(3)4/h9-10,13,19H,5-8,11-12,14-16H2,1-4H3.
What are the key properties of 1-[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-4-(4-ethoxy-3-methylphenyl)butan-1-one?
1-[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-4-(4-ethoxy-3-methylphenyl)butan-1-one has a molecular weight of 362.51 g/mol, XLogP of 2.75, 8 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]-4-(4-ethoxy-3-methylphenyl)butan-1-one is sourced from PubChem (CID 135106390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).