methyl 3-[[2-(azepan-1-yl)-2-oxoacetyl]amino]-4-chlorobenzoate

C16H19ClN2O4 — CID 108986672

IUPACmethyl 3-[[2-(azepan-1-yl)-2-oxoacetyl]amino]-4-chlorobenzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)C(=O)N2CCCCCC2)c1
InChIInChI=1S/C16H19ClN2O4/c1-23-16(22)11-6-7-12(17)13(10-11)18-14(20)15(21)19-8-4-2-3-5-9-19/h6-7,10H,2-5,8-9H2,1H3,(H,18,20)
InChIKeyXRWFIHSMBDQNJJ-UHFFFAOYSA-N
MW338.79 g/mol
LogP2.47
Rot. Bonds2

About methyl 3-[[2-(azepan-1-yl)-2-oxoacetyl]amino]-4-chlorobenzoate

methyl 3-[[2-(azepan-1-yl)-2-oxoacetyl]amino]-4-chlorobenzoate (PubChem CID 108986672) has the molecular formula C16H19ClN2O4 and a molecular weight of 338.79 g/mol. Its IUPAC name is methyl 3-[[2-(azepan-1-yl)-2-oxoacetyl]amino]-4-chlorobenzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(azepan-1-yl)-2-oxoacetyl]amino]-4-chlorobenzoate
PubChem CID108986672
Molecular FormulaC16H19ClN2O4
Molecular Weight338.79 g/mol
Exact Mass338.10
IUPAC Namemethyl 3-[[2-(azepan-1-yl)-2-oxoacetyl]amino]-4-chlorobenzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)C(=O)N2CCCCCC2)c1
InChIInChI=1S/C16H19ClN2O4/c1-23-16(22)11-6-7-12(17)13(10-11)18-14(20)15(21)19-8-4-2-3-5-9-19/h6-7,10H,2-5,8-9H2,1H3,(H,18,20)
InChIKeyXRWFIHSMBDQNJJ-UHFFFAOYSA-N
XLogP2.47
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.79
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-[(2-oxo-2-pyrrolidin-1-ylacetyl)amino]benzene-1,4-dicarboxylate
CID 108521058
methyl 4-chloro-3-[[1-(piperidine-1-carbonyl)cyclopropanecarbonyl]amino]benzoate
CID 108972083
methyl 4-chloro-3-[[2-(2-chloroanilino)-2-oxoacetyl]amino]benzoate
CID 108987050
methyl 4-chloro-3-[[4-(pyrrolidine-1-carbonyl)pyridine-2-carbonyl]amino]benzoate
CID 109080454
methyl 4-chloro-3-(piperidin-1-ylsulfonylamino)benzoate
CID 110705948
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-oxo-2-pyrrolidin-1-ylacetamide
CID 108984030
methyl 4-chloro-3-[[1-(2,2-dimethylpropanoyl)piperidine-4-carbonyl]amino]benzoate
CID 18155717
methyl 4-chloro-3-[[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]amino]benzoate
CID 55338664
methyl 3-[[6-(azepan-1-yl)pyridazine-3-carbonyl]amino]-4-chlorobenzoate
CID 109126408
N-(2,4-dichlorophenyl)-2-oxo-2-piperidin-1-ylacetamide
CID 2194372
3-(azepane-1-carbonylamino)-4-chlorobenzoic acid
CID 61188522
methyl 4-chloro-3-[(1-methylpiperidine-3-carbonyl)amino]benzoate
CID 110861816

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(azepan-1-yl)-2-oxoacetyl]amino]-4-chlorobenzoate?
The IUPAC name of methyl 3-[[2-(azepan-1-yl)-2-oxoacetyl]amino]-4-chlorobenzoate (CID 108986672) is methyl 3-[[2-(azepan-1-yl)-2-oxoacetyl]amino]-4-chlorobenzoate.
What is the SMILES notation for methyl 3-[[2-(azepan-1-yl)-2-oxoacetyl]amino]-4-chlorobenzoate?
The canonical SMILES for methyl 3-[[2-(azepan-1-yl)-2-oxoacetyl]amino]-4-chlorobenzoate is COC(=O)c1ccc(Cl)c(NC(=O)C(=O)N2CCCCCC2)c1.
What is the InChIKey of methyl 3-[[2-(azepan-1-yl)-2-oxoacetyl]amino]-4-chlorobenzoate?
The InChIKey is XRWFIHSMBDQNJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O4/c1-23-16(22)11-6-7-12(17)13(10-11)18-14(20)15(21)19-8-4-2-3-5-9-19/h6-7,10H,2-5,8-9H2,1H3,(H,18,20).
What are the key properties of methyl 3-[[2-(azepan-1-yl)-2-oxoacetyl]amino]-4-chlorobenzoate?
methyl 3-[[2-(azepan-1-yl)-2-oxoacetyl]amino]-4-chlorobenzoate has a molecular weight of 338.79 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(azepan-1-yl)-2-oxoacetyl]amino]-4-chlorobenzoate is sourced from PubChem (CID 108986672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).