methyl 2-[azepane-1-carbonyl(methyl)amino]benzoate

C16H22N2O3 — CID 79157661

IUPACmethyl 2-[azepane-1-carbonyl(methyl)amino]benzoate
SMILESCOC(=O)c1ccccc1N(C)C(=O)N1CCCCCC1
InChIInChI=1S/C16H22N2O3/c1-17(16(20)18-11-7-3-4-8-12-18)14-10-6-5-9-13(14)15(19)21-2/h5-6,9-10H,3-4,7-8,11-12H2,1-2H3
InChIKeyGYQYRAYTTDAQKH-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.91
Rot. Bonds2

About methyl 2-[azepane-1-carbonyl(methyl)amino]benzoate

methyl 2-[azepane-1-carbonyl(methyl)amino]benzoate (PubChem CID 79157661) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is methyl 2-[azepane-1-carbonyl(methyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[azepane-1-carbonyl(methyl)amino]benzoate
PubChem CID79157661
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Namemethyl 2-[azepane-1-carbonyl(methyl)amino]benzoate
SMILESCOC(=O)c1ccccc1N(C)C(=O)N1CCCCCC1
InChIInChI=1S/C16H22N2O3/c1-17(16(20)18-11-7-3-4-8-12-18)14-10-6-5-9-13(14)15(19)21-2/h5-6,9-10H,3-4,7-8,11-12H2,1-2H3
InChIKeyGYQYRAYTTDAQKH-UHFFFAOYSA-N
XLogP2.91
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[(1-acetylazetidine-3-carbonyl)-methylamino]benzoate
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2-[methyl(1,4-oxazepane-4-carbonyl)amino]benzoic acid
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methyl 2-[2-bromopropanoyl(methyl)amino]benzoate
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2-[methyl-(4-methylpiperazine-1-carbonyl)amino]benzoic acid
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methyl 2-[methyl-(2-methylcyclopropanecarbonyl)amino]benzoate
CID 43409538
methyl 2-[methyl-(2-methylsulfanylacetyl)amino]benzoate
CID 43423111
methyl 2-[(2-fluorobenzoyl)-methylamino]benzoate
CID 3249566
2-[(4,4-dimethylpiperidine-1-carbonyl)-methylamino]benzoic acid
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CID 62700811
2-[(4-ethylpiperazine-1-carbonyl)-methylamino]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of methyl 2-[azepane-1-carbonyl(methyl)amino]benzoate?
The IUPAC name of methyl 2-[azepane-1-carbonyl(methyl)amino]benzoate (CID 79157661) is methyl 2-[azepane-1-carbonyl(methyl)amino]benzoate.
What is the SMILES notation for methyl 2-[azepane-1-carbonyl(methyl)amino]benzoate?
The canonical SMILES for methyl 2-[azepane-1-carbonyl(methyl)amino]benzoate is COC(=O)c1ccccc1N(C)C(=O)N1CCCCCC1.
What is the InChIKey of methyl 2-[azepane-1-carbonyl(methyl)amino]benzoate?
The InChIKey is GYQYRAYTTDAQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-17(16(20)18-11-7-3-4-8-12-18)14-10-6-5-9-13(14)15(19)21-2/h5-6,9-10H,3-4,7-8,11-12H2,1-2H3.
What are the key properties of methyl 2-[azepane-1-carbonyl(methyl)amino]benzoate?
methyl 2-[azepane-1-carbonyl(methyl)amino]benzoate has a molecular weight of 290.36 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[azepane-1-carbonyl(methyl)amino]benzoate is sourced from PubChem (CID 79157661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).