[4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-(2-phenoxyphenyl)methanone

C22H28N2O3 — CID 70737813

IUPAC[4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-(2-phenoxyphenyl)methanone
SMILESCN(C)CC1(O)CCCN(C(=O)c2ccccc2Oc2ccccc2)CC1
InChIInChI=1S/C22H28N2O3/c1-23(2)17-22(26)13-8-15-24(16-14-22)21(25)19-11-6-7-12-20(19)27-18-9-4-3-5-10-18/h3-7,9-12,26H,8,13-17H2,1-2H3
InChIKeyODEMTIGUQOYSLK-UHFFFAOYSA-N
MW368.48 g/mol
LogP3.40
Rot. Bonds5

About [4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-(2-phenoxyphenyl)methanone

[4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-(2-phenoxyphenyl)methanone (PubChem CID 70737813) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is [4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-(2-phenoxyphenyl)methanone.

Molecular Properties

Compound Name[4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-(2-phenoxyphenyl)methanone
PubChem CID70737813
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name[4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-(2-phenoxyphenyl)methanone
SMILESCN(C)CC1(O)CCCN(C(=O)c2ccccc2Oc2ccccc2)CC1
InChIInChI=1S/C22H28N2O3/c1-23(2)17-22(26)13-8-15-24(16-14-22)21(25)19-11-6-7-12-20(19)27-18-9-4-3-5-10-18/h3-7,9-12,26H,8,13-17H2,1-2H3
InChIKeyODEMTIGUQOYSLK-UHFFFAOYSA-N
XLogP3.40
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-(2-methylphenyl)methanone
CID 155991711
(3R)-3-hydroxy-1-(2-phenoxybenzoyl)piperidine-3-carboxamide
CID 129485563
(2-phenoxyphenyl)-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylmethanone
CID 175091556
3-oxa-9-azaspiro[5.5]undecan-9-yl-(2-phenoxyphenyl)methanone
CID 91784088
(4R)-4-[(dimethylamino)methyl]-4-hydroxy-N-(3-methoxyphenyl)azepane-1-carboxamide
CID 95723564
(4-aminopiperidin-1-yl)-(2-phenoxyphenyl)methanone
CID 119373846
1-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-2-(3-fluorophenoxy)ethanone
CID 95723952
(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)-(2-phenoxyphenyl)methanone
CID 70716556
(4-methylsulfonylpiperazin-1-yl)-(2-phenoxyphenyl)methanone
CID 51252114
(4-hydroxy-4-methylazepan-1-yl)-(2-methoxyphenyl)methanone
CID 107406615
[4-[(dimethylamino)methyl]-4-hydroxypiperidin-1-yl]-[4-(dimethylamino)naphthalen-1-yl]methanone
CID 135115065
cyclopentyl-[4-(2-phenoxybenzoyl)piperazin-1-yl]methanone
CID 38390849

Frequently Asked Questions

What is the IUPAC name of [4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-(2-phenoxyphenyl)methanone?
The IUPAC name of [4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-(2-phenoxyphenyl)methanone (CID 70737813) is [4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-(2-phenoxyphenyl)methanone.
What is the SMILES notation for [4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-(2-phenoxyphenyl)methanone?
The canonical SMILES for [4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-(2-phenoxyphenyl)methanone is CN(C)CC1(O)CCCN(C(=O)c2ccccc2Oc2ccccc2)CC1.
What is the InChIKey of [4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-(2-phenoxyphenyl)methanone?
The InChIKey is ODEMTIGUQOYSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-23(2)17-22(26)13-8-15-24(16-14-22)21(25)19-11-6-7-12-20(19)27-18-9-4-3-5-10-18/h3-7,9-12,26H,8,13-17H2,1-2H3.
What are the key properties of [4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-(2-phenoxyphenyl)methanone?
[4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-(2-phenoxyphenyl)methanone has a molecular weight of 368.48 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-(2-phenoxyphenyl)methanone is sourced from PubChem (CID 70737813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).