5-[2-hydroxyethyl(methyl)amino]-1-(naphthalen-2-ylmethyl)azepan-2-one

C20H26N2O2 — CID 45173611

IUPAC5-[2-hydroxyethyl(methyl)amino]-1-(naphthalen-2-ylmethyl)azepan-2-one
SMILESCN(CCO)C1CCC(=O)N(Cc2ccc3ccccc3c2)CC1
InChIInChI=1S/C20H26N2O2/c1-21(12-13-23)19-8-9-20(24)22(11-10-19)15-16-6-7-17-4-2-3-5-18(17)14-16/h2-7,14,19,23H,8-13,15H2,1H3
InChIKeyYSXWDJKBTNZVBD-UHFFFAOYSA-N
MW326.44 g/mol
LogP2.64
Rot. Bonds5

About 5-[2-hydroxyethyl(methyl)amino]-1-(naphthalen-2-ylmethyl)azepan-2-one

5-[2-hydroxyethyl(methyl)amino]-1-(naphthalen-2-ylmethyl)azepan-2-one (PubChem CID 45173611) has the molecular formula C20H26N2O2 and a molecular weight of 326.44 g/mol. Its IUPAC name is 5-[2-hydroxyethyl(methyl)amino]-1-(naphthalen-2-ylmethyl)azepan-2-one.

Molecular Properties

Compound Name5-[2-hydroxyethyl(methyl)amino]-1-(naphthalen-2-ylmethyl)azepan-2-one
PubChem CID45173611
Molecular FormulaC20H26N2O2
Molecular Weight326.44 g/mol
Exact Mass326.20
IUPAC Name5-[2-hydroxyethyl(methyl)amino]-1-(naphthalen-2-ylmethyl)azepan-2-one
SMILESCN(CCO)C1CCC(=O)N(Cc2ccc3ccccc3c2)CC1
InChIInChI=1S/C20H26N2O2/c1-21(12-13-23)19-8-9-20(24)22(11-10-19)15-16-6-7-17-4-2-3-5-18(17)14-16/h2-7,14,19,23H,8-13,15H2,1H3
InChIKeyYSXWDJKBTNZVBD-UHFFFAOYSA-N
XLogP2.64
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[methyl(oxolan-3-yl)amino]-1-(naphthalen-2-ylmethyl)azepan-2-one
CID 56856140
5-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-(naphthalen-2-ylmethyl)azepan-2-one
CID 45220754
(5R)-5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(naphthalen-2-ylmethyl)azepan-2-one
CID 92770263
4-[methyl(naphthalen-2-ylmethyl)amino]cyclohexan-1-one
CID 117039753
2-[methyl-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]amino]acetic acid
CID 122042974
N-(2-hydroxyethyl)-N-methyl-2-[(2S)-1-(naphthalen-2-ylmethyl)-3-oxopiperazin-2-yl]acetamide
CID 95728025
2-[methyl-[(3R)-1-naphthalen-2-ylsulfonylpyrrolidin-3-yl]amino]ethanol
CID 143369570
1-(naphthalen-2-ylmethyl)-5-oxopyrrolidine-2-carboxylic acid
CID 67094985
5-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-[(4-methylphenyl)methyl]azepan-2-one
CID 56853391
(5S)-5-[1-adamantylmethyl(methyl)amino]-1-[(4-methoxyphenyl)methyl]azepan-2-one
CID 25292169
[(2S,5S)-5-(hydroxymethyl)-1-(naphthalen-2-ylmethyl)pyrrolidin-2-yl]methanol
CID 154844051
1-methyl-3-(naphthalen-2-ylmethyl)-1-[2-(2-oxopyrrolidin-1-yl)ethyl]urea
CID 75475746

Frequently Asked Questions

What is the IUPAC name of 5-[2-hydroxyethyl(methyl)amino]-1-(naphthalen-2-ylmethyl)azepan-2-one?
The IUPAC name of 5-[2-hydroxyethyl(methyl)amino]-1-(naphthalen-2-ylmethyl)azepan-2-one (CID 45173611) is 5-[2-hydroxyethyl(methyl)amino]-1-(naphthalen-2-ylmethyl)azepan-2-one.
What is the SMILES notation for 5-[2-hydroxyethyl(methyl)amino]-1-(naphthalen-2-ylmethyl)azepan-2-one?
The canonical SMILES for 5-[2-hydroxyethyl(methyl)amino]-1-(naphthalen-2-ylmethyl)azepan-2-one is CN(CCO)C1CCC(=O)N(Cc2ccc3ccccc3c2)CC1.
What is the InChIKey of 5-[2-hydroxyethyl(methyl)amino]-1-(naphthalen-2-ylmethyl)azepan-2-one?
The InChIKey is YSXWDJKBTNZVBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2/c1-21(12-13-23)19-8-9-20(24)22(11-10-19)15-16-6-7-17-4-2-3-5-18(17)14-16/h2-7,14,19,23H,8-13,15H2,1H3.
What are the key properties of 5-[2-hydroxyethyl(methyl)amino]-1-(naphthalen-2-ylmethyl)azepan-2-one?
5-[2-hydroxyethyl(methyl)amino]-1-(naphthalen-2-ylmethyl)azepan-2-one has a molecular weight of 326.44 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-hydroxyethyl(methyl)amino]-1-(naphthalen-2-ylmethyl)azepan-2-one is sourced from PubChem (CID 45173611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).