ethyl 2-[[2-(azepane-1-carbonyl)cyclopropanecarbonyl]amino]benzoate

C20H26N2O4 — CID 109140775

IUPACethyl 2-[[2-(azepane-1-carbonyl)cyclopropanecarbonyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)C1CC1C(=O)N1CCCCCC1
InChIInChI=1S/C20H26N2O4/c1-2-26-20(25)14-9-5-6-10-17(14)21-18(23)15-13-16(15)19(24)22-11-7-3-4-8-12-22/h5-6,9-10,15-16H,2-4,7-8,11-13H2,1H3,(H,21,23)
InChIKeyDACXLUVTDNHPDN-UHFFFAOYSA-N
MW358.44 g/mol
LogP2.84
Rot. Bonds5

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

ethyl 2-[[2-(azepane-1-carbonyl)cyclopropanecarbonyl]amino]benzoate (PubChem CID 109140775) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is ethyl 2-[[2-(azepane-1-carbonyl)cyclopropanecarbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-(azepane-1-carbonyl)cyclopropanecarbonyl]amino]benzoate
PubChem CID109140775
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Nameethyl 2-[[2-(azepane-1-carbonyl)cyclopropanecarbonyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)C1CC1C(=O)N1CCCCCC1
InChIInChI=1S/C20H26N2O4/c1-2-26-20(25)14-9-5-6-10-17(14)21-18(23)15-13-16(15)19(24)22-11-7-3-4-8-12-22/h5-6,9-10,15-16H,2-4,7-8,11-13H2,1H3,(H,21,23)
InChIKeyDACXLUVTDNHPDN-UHFFFAOYSA-N
XLogP2.84
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(azepane-1-carbonyl)-N-(2-ethylphenyl)cyclopropane-1-carboxamide
CID 109140690
N-(2-methylphenyl)-2-(piperidine-1-carbonyl)cyclopropane-1-carboxamide
CID 109132258
ethyl 2-[[2-(butan-2-ylcarbamoyl)cyclopropanecarbonyl]amino]benzoate
CID 109131782
ethyl 2-[[2-[(2,3-dimethylphenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate
CID 109141974
ethyl 2-[[2-(propylcarbamoyl)cyclopropanecarbonyl]amino]benzoate
CID 109130606
ethyl 2-(piperidine-1-carbothioylamino)benzoate
CID 12005435
ethyl 2-[[2-[(2,6-difluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate
CID 109144216
ethyl 2-[[2-[(4-acetylphenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate
CID 109143813
N-(2-phenoxyphenyl)-2-(piperidine-1-carbonyl)cyclopropane-1-carboxamide
CID 109132342
ethyl 2-[[(1R,2S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]benzoate
CID 6952567
2-(azepane-1-carbonyl)-N-phenylcyclopropane-1-carboxamide
CID 109140677
2-(4-acetylpiperazine-1-carbonyl)-N-(2-ethylphenyl)cyclopropane-1-carboxamide
CID 109134716

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(azepane-1-carbonyl)cyclopropanecarbonyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-(azepane-1-carbonyl)cyclopropanecarbonyl]amino]benzoate (CID 109140775) is ethyl 2-[[2-(azepane-1-carbonyl)cyclopropanecarbonyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-(azepane-1-carbonyl)cyclopropanecarbonyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-(azepane-1-carbonyl)cyclopropanecarbonyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)C1CC1C(=O)N1CCCCCC1.
What is the InChIKey of ethyl 2-[[2-(azepane-1-carbonyl)cyclopropanecarbonyl]amino]benzoate?
The InChIKey is DACXLUVTDNHPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-2-26-20(25)14-9-5-6-10-17(14)21-18(23)15-13-16(15)19(24)22-11-7-3-4-8-12-22/h5-6,9-10,15-16H,2-4,7-8,11-13H2,1H3,(H,21,23).
What are the key properties of ethyl 2-[[2-(azepane-1-carbonyl)cyclopropanecarbonyl]amino]benzoate?
ethyl 2-[[2-(azepane-1-carbonyl)cyclopropanecarbonyl]amino]benzoate has a molecular weight of 358.44 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(azepane-1-carbonyl)cyclopropanecarbonyl]amino]benzoate is sourced from PubChem (CID 109140775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).