[2-(azepan-1-yl)-2-oxoethyl] 2-hydroxy-4-methylbenzoate

C16H21NO4 — CID 2469980

IUPAC[2-(azepan-1-yl)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)N2CCCCCC2)c(O)c1
InChIInChI=1S/C16H21NO4/c1-12-6-7-13(14(18)10-12)16(20)21-11-15(19)17-8-4-2-3-5-9-17/h6-7,10,18H,2-5,8-9,11H2,1H3
InChIKeyGLJZIDRYJVMLIH-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.26
Rot. Bonds3

About [2-(azepan-1-yl)-2-oxoethyl] 2-hydroxy-4-methylbenzoate

[2-(azepan-1-yl)-2-oxoethyl] 2-hydroxy-4-methylbenzoate (PubChem CID 2469980) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is [2-(azepan-1-yl)-2-oxoethyl] 2-hydroxy-4-methylbenzoate.

Molecular Properties

Compound Name[2-(azepan-1-yl)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
PubChem CID2469980
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name[2-(azepan-1-yl)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)N2CCCCCC2)c(O)c1
InChIInChI=1S/C16H21NO4/c1-12-6-7-13(14(18)10-12)16(20)21-11-15(19)17-8-4-2-3-5-9-17/h6-7,10,18H,2-5,8-9,11H2,1H3
InChIKeyGLJZIDRYJVMLIH-UHFFFAOYSA-N
XLogP2.26
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2-Morpholin-4-yl-2-oxoethyl) 2-hydroxybenzoate
CID 2094810
[2-Oxo-2-(3-phenylpropylamino)ethyl] 2-hydroxybenzoate
CID 2364511
[2-(2-Methylpropylamino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 2369755
[2-Oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-hydroxy-3-methylbenzoate
CID 2631392
(2-Oxo-2-pyrrolidin-1-ylethyl) 2-hydroxybenzoate
CID 2646335
3-Hydroxy-2-naphthalenecarboxylic acid [2-(4-methyl-1-piperidinyl)-2-oxoethyl] ester
CID 2095897
(2-Oxo-2-piperidin-1-ylethyl) 3-hydroxynaphthalene-2-carboxylate
CID 2388572
[2-[(4-Ethoxy-4-oxobutyl)amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 2407873
Methyl 2-[2-(1-azepanyl)ethoxy]benzoate oxalate
CID 2944554
[2-(2-Ethylpiperidin-1-yl)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 2998033
3-Hydroxy-2-naphthalenecarboxylic acid [2-(3,5-dimethyl-1-piperidinyl)-2-oxoethyl] ester
CID 2999033
[2-[Cyclopropylmethyl(propyl)amino]-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 2111914

Frequently Asked Questions

What is the IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] 2-hydroxy-4-methylbenzoate?
The IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] 2-hydroxy-4-methylbenzoate (CID 2469980) is [2-(azepan-1-yl)-2-oxoethyl] 2-hydroxy-4-methylbenzoate.
What is the SMILES notation for [2-(azepan-1-yl)-2-oxoethyl] 2-hydroxy-4-methylbenzoate?
The canonical SMILES for [2-(azepan-1-yl)-2-oxoethyl] 2-hydroxy-4-methylbenzoate is Cc1ccc(C(=O)OCC(=O)N2CCCCCC2)c(O)c1.
What is the InChIKey of [2-(azepan-1-yl)-2-oxoethyl] 2-hydroxy-4-methylbenzoate?
The InChIKey is GLJZIDRYJVMLIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-12-6-7-13(14(18)10-12)16(20)21-11-15(19)17-8-4-2-3-5-9-17/h6-7,10,18H,2-5,8-9,11H2,1H3.
What are the key properties of [2-(azepan-1-yl)-2-oxoethyl] 2-hydroxy-4-methylbenzoate?
[2-(azepan-1-yl)-2-oxoethyl] 2-hydroxy-4-methylbenzoate has a molecular weight of 291.35 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(azepan-1-yl)-2-oxoethyl] 2-hydroxy-4-methylbenzoate is sourced from PubChem (CID 2469980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).