ethyl 2-hydroxy-2-[2-(1-methylazepan-4-yl)phenyl]acetate

C17H25NO3 — CID 117470740

IUPACethyl 2-hydroxy-2-[2-(1-methylazepan-4-yl)phenyl]acetate
SMILESCCOC(=O)C(O)c1ccccc1C1CCCN(C)CC1
InChIInChI=1S/C17H25NO3/c1-3-21-17(20)16(19)15-9-5-4-8-14(15)13-7-6-11-18(2)12-10-13/h4-5,8-9,13,16,19H,3,6-7,10-12H2,1-2H3
InChIKeyNXIXKUXKAIANBX-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.48
Rot. Bonds4

About ethyl 2-hydroxy-2-[2-(1-methylazepan-4-yl)phenyl]acetate

ethyl 2-hydroxy-2-[2-(1-methylazepan-4-yl)phenyl]acetate (PubChem CID 117470740) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is ethyl 2-hydroxy-2-[2-(1-methylazepan-4-yl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-hydroxy-2-[2-(1-methylazepan-4-yl)phenyl]acetate
PubChem CID117470740
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Nameethyl 2-hydroxy-2-[2-(1-methylazepan-4-yl)phenyl]acetate
SMILESCCOC(=O)C(O)c1ccccc1C1CCCN(C)CC1
InChIInChI=1S/C17H25NO3/c1-3-21-17(20)16(19)15-9-5-4-8-14(15)13-7-6-11-18(2)12-10-13/h4-5,8-9,13,16,19H,3,6-7,10-12H2,1-2H3
InChIKeyNXIXKUXKAIANBX-UHFFFAOYSA-N
XLogP2.48
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(1-methylazepan-4-yl)phenyl]butan-1-amine
CID 117405841
3-[2-(1-methylazepan-4-yl)phenyl]butanal
CID 117402999
ethyl 2-[1-[(2R)-2-(2-cyclopentylphenyl)-2-hydroxyacetyl]oxypyrrolidin-1-ium-1-yl]propanoate bromide
CID 118365534
3-amino-1-[2-(1-methylazepan-4-yl)phenyl]propan-1-one
CID 117405758
[2-(1-methylazepan-4-yl)phenyl]methanamine
CID 83836854
1-(2-cyclohexylphenyl)-1-hydroxypropan-2-one
CID 174983482
(2R)-2-(2-cyclopentylphenyl)-2-hydroxyacetic acid
CID 66680296
2-(2-cyclopentylphenyl)-2-hydroxyacetic acid
CID 66679588
ethyl 2-(2-cyclopropylphenyl)-2-(2-methylpropylamino)acetate
CID 79983186
(1,1-dimethylpyrrolidin-1-ium-2-yl) 2-(2-cyclopentylphenyl)-2-hydroxyacetate
CID 142745525
4-[2-(1-methylazepan-4-yl)phenyl]butanoic acid
CID 117440756
ethyl 2-[3-chloro-4-(1-methylpyrrolidin-3-yl)phenyl]-2-hydroxyacetate
CID 117479380

Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-2-[2-(1-methylazepan-4-yl)phenyl]acetate?
The IUPAC name of ethyl 2-hydroxy-2-[2-(1-methylazepan-4-yl)phenyl]acetate (CID 117470740) is ethyl 2-hydroxy-2-[2-(1-methylazepan-4-yl)phenyl]acetate.
What is the SMILES notation for ethyl 2-hydroxy-2-[2-(1-methylazepan-4-yl)phenyl]acetate?
The canonical SMILES for ethyl 2-hydroxy-2-[2-(1-methylazepan-4-yl)phenyl]acetate is CCOC(=O)C(O)c1ccccc1C1CCCN(C)CC1.
What is the InChIKey of ethyl 2-hydroxy-2-[2-(1-methylazepan-4-yl)phenyl]acetate?
The InChIKey is NXIXKUXKAIANBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-3-21-17(20)16(19)15-9-5-4-8-14(15)13-7-6-11-18(2)12-10-13/h4-5,8-9,13,16,19H,3,6-7,10-12H2,1-2H3.
What are the key properties of ethyl 2-hydroxy-2-[2-(1-methylazepan-4-yl)phenyl]acetate?
ethyl 2-hydroxy-2-[2-(1-methylazepan-4-yl)phenyl]acetate has a molecular weight of 291.39 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-2-[2-(1-methylazepan-4-yl)phenyl]acetate is sourced from PubChem (CID 117470740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).