[1-(azepan-1-yl)-1-oxopropan-2-yl] 4-amino-5-chloro-2-methoxybenzoate

C17H23ClN2O4 — CID 18091015

IUPAC[1-(azepan-1-yl)-1-oxopropan-2-yl] 4-amino-5-chloro-2-methoxybenzoate
SMILESCOc1cc(N)c(Cl)cc1C(=O)OC(C)C(=O)N1CCCCCC1
InChIInChI=1S/C17H23ClN2O4/c1-11(16(21)20-7-5-3-4-6-8-20)24-17(22)12-9-13(18)14(19)10-15(12)23-2/h9-11H,3-8,19H2,1-2H3
InChIKeySTCYGASYPWFKBY-UHFFFAOYSA-N
MW354.83 g/mol
LogP2.88
Rot. Bonds4

About [1-(azepan-1-yl)-1-oxopropan-2-yl] 4-amino-5-chloro-2-methoxybenzoate

[1-(azepan-1-yl)-1-oxopropan-2-yl] 4-amino-5-chloro-2-methoxybenzoate (PubChem CID 18091015) has the molecular formula C17H23ClN2O4 and a molecular weight of 354.83 g/mol. Its IUPAC name is [1-(azepan-1-yl)-1-oxopropan-2-yl] 4-amino-5-chloro-2-methoxybenzoate.

Molecular Properties

Compound Name[1-(azepan-1-yl)-1-oxopropan-2-yl] 4-amino-5-chloro-2-methoxybenzoate
PubChem CID18091015
Molecular FormulaC17H23ClN2O4
Molecular Weight354.83 g/mol
Exact Mass354.13
IUPAC Name[1-(azepan-1-yl)-1-oxopropan-2-yl] 4-amino-5-chloro-2-methoxybenzoate
SMILESCOc1cc(N)c(Cl)cc1C(=O)OC(C)C(=O)N1CCCCCC1
InChIInChI=1S/C17H23ClN2O4/c1-11(16(21)20-7-5-3-4-6-8-20)24-17(22)12-9-13(18)14(19)10-15(12)23-2/h9-11H,3-8,19H2,1-2H3
InChIKeySTCYGASYPWFKBY-UHFFFAOYSA-N
XLogP2.88
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.83
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(4-amino-5-chloro-2-methoxyphenyl)-piperidin-1-ylmethanone
CID 110465007
[2-(azepan-1-yl)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 4828916
(2-oxo-2-pyrrolidin-1-ylethyl) 4-amino-5-chloro-2-methoxybenzoate
CID 2371999
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-amino-5-chloro-2-methoxybenzoate
CID 7414191
[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 8952647
(1-oxo-1-phenylpropan-2-yl) 4-amino-5-chloro-2-methoxybenzoate
CID 16578310
(1-oxo-1-piperidin-1-ylpropan-2-yl) 2-aminobenzoate
CID 61322981
propan-2-yloxycarbonyl 4-amino-5-chloro-2-methoxybenzoate
CID 102269821
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 7993943
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 4-amino-5-chloro-2-methoxybenzoate
CID 7414207
4-amino-5-chloro-2-methoxy-N-propan-2-ylbenzamide
CID 70318142
(4-amino-5-chloro-2-methoxyphenyl)-(2-azaspiro[5.5]undecan-2-yl)methanone
CID 119784783

Frequently Asked Questions

What is the IUPAC name of [1-(azepan-1-yl)-1-oxopropan-2-yl] 4-amino-5-chloro-2-methoxybenzoate?
The IUPAC name of [1-(azepan-1-yl)-1-oxopropan-2-yl] 4-amino-5-chloro-2-methoxybenzoate (CID 18091015) is [1-(azepan-1-yl)-1-oxopropan-2-yl] 4-amino-5-chloro-2-methoxybenzoate.
What is the SMILES notation for [1-(azepan-1-yl)-1-oxopropan-2-yl] 4-amino-5-chloro-2-methoxybenzoate?
The canonical SMILES for [1-(azepan-1-yl)-1-oxopropan-2-yl] 4-amino-5-chloro-2-methoxybenzoate is COc1cc(N)c(Cl)cc1C(=O)OC(C)C(=O)N1CCCCCC1.
What is the InChIKey of [1-(azepan-1-yl)-1-oxopropan-2-yl] 4-amino-5-chloro-2-methoxybenzoate?
The InChIKey is STCYGASYPWFKBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O4/c1-11(16(21)20-7-5-3-4-6-8-20)24-17(22)12-9-13(18)14(19)10-15(12)23-2/h9-11H,3-8,19H2,1-2H3.
What are the key properties of [1-(azepan-1-yl)-1-oxopropan-2-yl] 4-amino-5-chloro-2-methoxybenzoate?
[1-(azepan-1-yl)-1-oxopropan-2-yl] 4-amino-5-chloro-2-methoxybenzoate has a molecular weight of 354.83 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(azepan-1-yl)-1-oxopropan-2-yl] 4-amino-5-chloro-2-methoxybenzoate is sourced from PubChem (CID 18091015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).