2-[cyclopentyl-[(2-ethoxyphenyl)methyl]azaniumyl]acetate

C16H23NO3 — CID 39376328

IUPAC2-[cyclopentyl-[(2-ethoxyphenyl)methyl]azaniumyl]acetate
SMILESCCOc1ccccc1C[NH+](CC(=O)[O-])C1CCCC1
InChIInChI=1S/C16H23NO3/c1-2-20-15-10-6-3-7-13(15)11-17(12-16(18)19)14-8-4-5-9-14/h3,6-7,10,14H,2,4-5,8-9,11-12H2,1H3,(H,18,19)
InChIKeyAOQWNQUDHHIZHC-UHFFFAOYSA-N
MW277.36 g/mol
LogP0.16
Rot. Bonds7

About 2-[cyclopentyl-[(2-ethoxyphenyl)methyl]azaniumyl]acetate

2-[cyclopentyl-[(2-ethoxyphenyl)methyl]azaniumyl]acetate (PubChem CID 39376328) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 2-[cyclopentyl-[(2-ethoxyphenyl)methyl]azaniumyl]acetate.

Molecular Properties

Compound Name2-[cyclopentyl-[(2-ethoxyphenyl)methyl]azaniumyl]acetate
PubChem CID39376328
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name2-[cyclopentyl-[(2-ethoxyphenyl)methyl]azaniumyl]acetate
SMILESCCOc1ccccc1C[NH+](CC(=O)[O-])C1CCCC1
InChIInChI=1S/C16H23NO3/c1-2-20-15-10-6-3-7-13(15)11-17(12-16(18)19)14-8-4-5-9-14/h3,6-7,10,14H,2,4-5,8-9,11-12H2,1H3,(H,18,19)
InChIKeyAOQWNQUDHHIZHC-UHFFFAOYSA-N
XLogP0.16
TPSA53.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-ethoxyphenyl)methyl]piperidin-1-ium-4-carboxylate
CID 7048381
2-(2-ethoxyphenyl)-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 134503396
N-[(2-ethoxyphenyl)methyl]cyclohexanamine;hydrochloride
CID 6460007
methyl 1-[(2-ethoxyphenyl)methyl]piperidine-4-carboxylate
CID 60670101
cyclohexyl-[[2-[[2-(2-ethoxyanilino)-2-oxoethyl]amino]phenyl]methyl]-methylazanium
CID 9104659
(2R)-N-[(2-ethoxyphenyl)methyl]-N-methylpiperidine-2-carboxamide
CID 103809566
2-(2-ethoxyphenoxy)cyclohexan-1-ol
CID 60878019
2-cyclopentyl-1-(2-ethoxyphenyl)ethanone
CID 115533350
1-cyclohexyl-3-(2-ethoxyphenoxy)propan-1-one
CID 39375404
3-(2-ethoxyphenyl)-1-[2-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 43421333
N-[(2-ethoxyphenyl)methyl]-2-methylpiperidine-1-carboxamide
CID 47376286
(2S)-1-[3-(2-ethoxyphenyl)propanoyl]piperidine-2-carboxylic acid
CID 124683442

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopentyl-[(2-ethoxyphenyl)methyl]azaniumyl]acetate?
The IUPAC name of 2-[cyclopentyl-[(2-ethoxyphenyl)methyl]azaniumyl]acetate (CID 39376328) is 2-[cyclopentyl-[(2-ethoxyphenyl)methyl]azaniumyl]acetate.
What is the SMILES notation for 2-[cyclopentyl-[(2-ethoxyphenyl)methyl]azaniumyl]acetate?
The canonical SMILES for 2-[cyclopentyl-[(2-ethoxyphenyl)methyl]azaniumyl]acetate is CCOc1ccccc1C[NH+](CC(=O)[O-])C1CCCC1.
What is the InChIKey of 2-[cyclopentyl-[(2-ethoxyphenyl)methyl]azaniumyl]acetate?
The InChIKey is AOQWNQUDHHIZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-2-20-15-10-6-3-7-13(15)11-17(12-16(18)19)14-8-4-5-9-14/h3,6-7,10,14H,2,4-5,8-9,11-12H2,1H3,(H,18,19).
What are the key properties of 2-[cyclopentyl-[(2-ethoxyphenyl)methyl]azaniumyl]acetate?
2-[cyclopentyl-[(2-ethoxyphenyl)methyl]azaniumyl]acetate has a molecular weight of 277.36 g/mol, XLogP of 0.16, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopentyl-[(2-ethoxyphenyl)methyl]azaniumyl]acetate is sourced from PubChem (CID 39376328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).