1-(azepan-1-yl)-2-[4-(2-naphthalen-2-yloxyacetyl)piperazin-1-ium-1-yl]ethanone

C24H32N3O3+ — CID 9209259

IUPAC1-(azepan-1-yl)-2-[4-(2-naphthalen-2-yloxyacetyl)piperazin-1-ium-1-yl]ethanone
SMILESO=C(COc1ccc2ccccc2c1)N1CC[NH+](CC(=O)N2CCCCCC2)CC1
InChIInChI=1S/C24H31N3O3/c28-23(26-11-5-1-2-6-12-26)18-25-13-15-27(16-14-25)24(29)19-30-22-10-9-20-7-3-4-8-21(20)17-22/h3-4,7-10,17H,1-2,5-6,11-16,18-19H2/p+1
InChIKeyNHGPYJDOKJGIPF-UHFFFAOYSA-O
MW410.54 g/mol
LogP1.35
Rot. Bonds5

About 1-(azepan-1-yl)-2-[4-(2-naphthalen-2-yloxyacetyl)piperazin-1-ium-1-yl]ethanone

1-(azepan-1-yl)-2-[4-(2-naphthalen-2-yloxyacetyl)piperazin-1-ium-1-yl]ethanone (PubChem CID 9209259) has the molecular formula C24H32N3O3+ and a molecular weight of 410.54 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[4-(2-naphthalen-2-yloxyacetyl)piperazin-1-ium-1-yl]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[4-(2-naphthalen-2-yloxyacetyl)piperazin-1-ium-1-yl]ethanone
PubChem CID9209259
Molecular FormulaC24H32N3O3+
Molecular Weight410.54 g/mol
Exact Mass410.24
IUPAC Name1-(azepan-1-yl)-2-[4-(2-naphthalen-2-yloxyacetyl)piperazin-1-ium-1-yl]ethanone
SMILESO=C(COc1ccc2ccccc2c1)N1CC[NH+](CC(=O)N2CCCCCC2)CC1
InChIInChI=1S/C24H31N3O3/c28-23(26-11-5-1-2-6-12-26)18-25-13-15-27(16-14-25)24(29)19-30-22-10-9-20-7-3-4-8-21(20)17-22/h3-4,7-10,17H,1-2,5-6,11-16,18-19H2/p+1
InChIKeyNHGPYJDOKJGIPF-UHFFFAOYSA-O
XLogP1.35
TPSA54.29 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(azepan-1-yl)-2-[4-(2-naphthalen-2-yloxyacetyl)piperazin-1-ium-1-yl]ethanone with MolForge

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Related Compounds

N-(2-methoxyethyl)-2-[4-(2-naphthalen-2-yloxyacetyl)piperazin-1-ium-1-yl]acetamide
CID 8541523
1-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2-naphthalen-2-yloxyethanone
CID 6982152
1-[4-(azepan-1-yl)piperidin-1-yl]-2-naphthalen-2-yloxyethanone
CID 1333542
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-naphthalen-2-yloxyethanone
CID 8797095
2-naphthalen-2-yloxy-1-piperazin-1-ylethanone;hydrochloride
CID 119400066
1-(1,5-dioxa-9-azaspiro[5.5]undecan-9-yl)-2-naphthalen-2-yloxyethanone
CID 90510476
ethyl 4-(2-naphthalen-2-yloxyacetyl)piperazine-1-carboxylate
CID 846270
4-[4-(2-naphthalen-2-yloxyacetyl)piperazin-1-yl]-4-oxobutanoate
CID 2050458
2-naphthalen-2-yloxy-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone
CID 95749780
2-[8-(2-naphthalen-2-yloxyacetyl)-1,8-diazaspiro[3.5]nonan-1-yl]-1-pyrrolidin-1-ylethanone
CID 131678955
1-pyrrolidin-1-yl-2-quinolin-3-yloxyethanone
CID 110487998
2-(3,4-dichlorophenoxy)-1-pyrrolidin-1-ylethanone
CID 2995974

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[4-(2-naphthalen-2-yloxyacetyl)piperazin-1-ium-1-yl]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[4-(2-naphthalen-2-yloxyacetyl)piperazin-1-ium-1-yl]ethanone (CID 9209259) is 1-(azepan-1-yl)-2-[4-(2-naphthalen-2-yloxyacetyl)piperazin-1-ium-1-yl]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[4-(2-naphthalen-2-yloxyacetyl)piperazin-1-ium-1-yl]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[4-(2-naphthalen-2-yloxyacetyl)piperazin-1-ium-1-yl]ethanone is O=C(COc1ccc2ccccc2c1)N1CC[NH+](CC(=O)N2CCCCCC2)CC1.
What is the InChIKey of 1-(azepan-1-yl)-2-[4-(2-naphthalen-2-yloxyacetyl)piperazin-1-ium-1-yl]ethanone?
The InChIKey is NHGPYJDOKJGIPF-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H31N3O3/c28-23(26-11-5-1-2-6-12-26)18-25-13-15-27(16-14-25)24(29)19-30-22-10-9-20-7-3-4-8-21(20)17-22/h3-4,7-10,17H,1-2,5-6,11-16,18-19H2/p+1.
What are the key properties of 1-(azepan-1-yl)-2-[4-(2-naphthalen-2-yloxyacetyl)piperazin-1-ium-1-yl]ethanone?
1-(azepan-1-yl)-2-[4-(2-naphthalen-2-yloxyacetyl)piperazin-1-ium-1-yl]ethanone has a molecular weight of 410.54 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[4-(2-naphthalen-2-yloxyacetyl)piperazin-1-ium-1-yl]ethanone is sourced from PubChem (CID 9209259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).