[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-[3-(4-hydroxyphenyl)phenyl]methanone

C21H26N2O3 — CID 118795623

IUPAC[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-[3-(4-hydroxyphenyl)phenyl]methanone
SMILESCN(C)CC1COCCN(C(=O)c2cccc(-c3ccc(O)cc3)c2)C1
InChIInChI=1S/C21H26N2O3/c1-22(2)13-16-14-23(10-11-26-15-16)21(25)19-5-3-4-18(12-19)17-6-8-20(24)9-7-17/h3-9,12,16,24H,10-11,13-15H2,1-2H3
InChIKeyZURBFBMEARZISV-UHFFFAOYSA-N
MW354.45 g/mol
LogP2.71
Rot. Bonds4

About [6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-[3-(4-hydroxyphenyl)phenyl]methanone

[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-[3-(4-hydroxyphenyl)phenyl]methanone (PubChem CID 118795623) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is [6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-[3-(4-hydroxyphenyl)phenyl]methanone.

Molecular Properties

Compound Name[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-[3-(4-hydroxyphenyl)phenyl]methanone
PubChem CID118795623
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-[3-(4-hydroxyphenyl)phenyl]methanone
SMILESCN(C)CC1COCCN(C(=O)c2cccc(-c3ccc(O)cc3)c2)C1
InChIInChI=1S/C21H26N2O3/c1-22(2)13-16-14-23(10-11-26-15-16)21(25)19-5-3-4-18(12-19)17-6-8-20(24)9-7-17/h3-9,12,16,24H,10-11,13-15H2,1-2H3
InChIKeyZURBFBMEARZISV-UHFFFAOYSA-N
XLogP2.71
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(4-hydroxyphenyl)phenyl]-morpholin-4-ylmethanone
CID 2428040
[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[3-(4-hydroxyphenyl)phenyl]methanone
CID 155500535
[3-(4-hydroxyphenyl)phenyl]-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone
CID 135099395
[4-[(dimethylamino)methyl]piperidin-1-yl]-(3-hydroxyphenyl)methanone
CID 54986051
[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
[3-(4-hydroxyphenyl)phenyl]-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone
CID 135090809
2,3-dihydro-1,4-benzodioxin-6-yl-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methanone
CID 70757190
(3-methylmorpholin-4-yl)-(3-phenylphenyl)methanone
CID 110292242
1,3-benzodioxol-5-yl-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methanone
CID 70744758
[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-[2-(methylamino)-3-pyridinyl]methanone;formic acid
CID 154910507
3-(azepane-1-carbonyl)-N-methyl-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 72858134

Frequently Asked Questions

What is the IUPAC name of [6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-[3-(4-hydroxyphenyl)phenyl]methanone?
The IUPAC name of [6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-[3-(4-hydroxyphenyl)phenyl]methanone (CID 118795623) is [6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-[3-(4-hydroxyphenyl)phenyl]methanone.
What is the SMILES notation for [6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-[3-(4-hydroxyphenyl)phenyl]methanone?
The canonical SMILES for [6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-[3-(4-hydroxyphenyl)phenyl]methanone is CN(C)CC1COCCN(C(=O)c2cccc(-c3ccc(O)cc3)c2)C1.
What is the InChIKey of [6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-[3-(4-hydroxyphenyl)phenyl]methanone?
The InChIKey is ZURBFBMEARZISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-22(2)13-16-14-23(10-11-26-15-16)21(25)19-5-3-4-18(12-19)17-6-8-20(24)9-7-17/h3-9,12,16,24H,10-11,13-15H2,1-2H3.
What are the key properties of [6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-[3-(4-hydroxyphenyl)phenyl]methanone?
[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-[3-(4-hydroxyphenyl)phenyl]methanone has a molecular weight of 354.45 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-[3-(4-hydroxyphenyl)phenyl]methanone is sourced from PubChem (CID 118795623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).