ethyl 2-[[2-(azepane-1-carbonyl)pyridine-4-carbonyl]amino]benzoate

C22H25N3O4 — CID 109090798

IUPACethyl 2-[[2-(azepane-1-carbonyl)pyridine-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)c1ccnc(C(=O)N2CCCCCC2)c1
InChIInChI=1S/C22H25N3O4/c1-2-29-22(28)17-9-5-6-10-18(17)24-20(26)16-11-12-23-19(15-16)21(27)25-13-7-3-4-8-14-25/h5-6,9-12,15H,2-4,7-8,13-14H2,1H3,(H,24,26)
InChIKeyDHUWSLPXTHEKIS-UHFFFAOYSA-N
MW395.46 g/mol
LogP3.53
Rot. Bonds5

About ethyl 2-[[2-(azepane-1-carbonyl)pyridine-4-carbonyl]amino]benzoate

ethyl 2-[[2-(azepane-1-carbonyl)pyridine-4-carbonyl]amino]benzoate (PubChem CID 109090798) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is ethyl 2-[[2-(azepane-1-carbonyl)pyridine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-(azepane-1-carbonyl)pyridine-4-carbonyl]amino]benzoate
PubChem CID109090798
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Nameethyl 2-[[2-(azepane-1-carbonyl)pyridine-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)c1ccnc(C(=O)N2CCCCCC2)c1
InChIInChI=1S/C22H25N3O4/c1-2-29-22(28)17-9-5-6-10-18(17)24-20(26)16-11-12-23-19(15-16)21(27)25-13-7-3-4-8-14-25/h5-6,9-12,15H,2-4,7-8,13-14H2,1H3,(H,24,26)
InChIKeyDHUWSLPXTHEKIS-UHFFFAOYSA-N
XLogP3.53
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[[2-(piperidine-1-carbonyl)pyridine-4-carbonyl]amino]benzoate
CID 109081318
ethyl 2-[[4-(morpholine-4-carbonyl)pyridine-2-carbonyl]amino]benzoate
CID 109082942
ethyl 2-[[2-(cyclopentylcarbamoyl)pyridine-4-carbonyl]amino]benzoate
CID 109081013
N-(2-fluorophenyl)-2-(piperidine-1-carbonyl)pyridine-4-carboxamide
CID 109081286
N-(2-bromophenyl)-2-(piperidine-1-carbonyl)pyridine-4-carboxamide
CID 109081328
ethyl 2-[[2-(dipropylcarbamoyl)pyridine-4-carbonyl]amino]benzoate
CID 109090611
ethyl 2-[[2-(cycloheptylamino)pyridine-4-carbonyl]amino]benzoate
CID 109175109
ethyl 2-[[2-(prop-2-enylcarbamoyl)pyridine-4-carbonyl]amino]benzoate
CID 109079172
ethyl 2-[[2-(4-ethylpiperazin-1-yl)pyridine-4-carbonyl]amino]benzoate
CID 109168819
ethyl 2-[(2-piperidin-1-ylpyrimidine-5-carbonyl)amino]benzoate
CID 109250266
ethyl 2-[[2-(4-acetylpiperazine-1-carbonyl)-4-pyridinyl]amino]benzoate
CID 109209133
2-(azepane-1-carbonyl)-N-(2,6-dimethylphenyl)pyridine-4-carboxamide
CID 109090735

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(azepane-1-carbonyl)pyridine-4-carbonyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-(azepane-1-carbonyl)pyridine-4-carbonyl]amino]benzoate (CID 109090798) is ethyl 2-[[2-(azepane-1-carbonyl)pyridine-4-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-(azepane-1-carbonyl)pyridine-4-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-(azepane-1-carbonyl)pyridine-4-carbonyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)c1ccnc(C(=O)N2CCCCCC2)c1.
What is the InChIKey of ethyl 2-[[2-(azepane-1-carbonyl)pyridine-4-carbonyl]amino]benzoate?
The InChIKey is DHUWSLPXTHEKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-2-29-22(28)17-9-5-6-10-18(17)24-20(26)16-11-12-23-19(15-16)21(27)25-13-7-3-4-8-14-25/h5-6,9-12,15H,2-4,7-8,13-14H2,1H3,(H,24,26).
What are the key properties of ethyl 2-[[2-(azepane-1-carbonyl)pyridine-4-carbonyl]amino]benzoate?
ethyl 2-[[2-(azepane-1-carbonyl)pyridine-4-carbonyl]amino]benzoate has a molecular weight of 395.46 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(azepane-1-carbonyl)pyridine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 109090798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).