ethyl 4-[[6-(azepane-1-carbonyl)-3-pyridinyl]amino]benzoate

C21H25N3O3 — CID 109196834

IUPACethyl 4-[[6-(azepane-1-carbonyl)-3-pyridinyl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2ccc(C(=O)N3CCCCCC3)nc2)cc1
InChIInChI=1S/C21H25N3O3/c1-2-27-21(26)16-7-9-17(10-8-16)23-18-11-12-19(22-15-18)20(25)24-13-5-3-4-6-14-24/h7-12,15,23H,2-6,13-14H2,1H3
InChIKeyRLVAAEPLHCTOTA-UHFFFAOYSA-N
MW367.45 g/mol
LogP4.02
Rot. Bonds5

About ethyl 4-[[6-(azepane-1-carbonyl)-3-pyridinyl]amino]benzoate

ethyl 4-[[6-(azepane-1-carbonyl)-3-pyridinyl]amino]benzoate (PubChem CID 109196834) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is ethyl 4-[[6-(azepane-1-carbonyl)-3-pyridinyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[6-(azepane-1-carbonyl)-3-pyridinyl]amino]benzoate
PubChem CID109196834
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Nameethyl 4-[[6-(azepane-1-carbonyl)-3-pyridinyl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2ccc(C(=O)N3CCCCCC3)nc2)cc1
InChIInChI=1S/C21H25N3O3/c1-2-27-21(26)16-7-9-17(10-8-16)23-18-11-12-19(22-15-18)20(25)24-13-5-3-4-6-14-24/h7-12,15,23H,2-6,13-14H2,1H3
InChIKeyRLVAAEPLHCTOTA-UHFFFAOYSA-N
XLogP4.02
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[[6-(piperidine-1-carbonyl)-3-pyridinyl]amino]phenyl]acetamide
CID 109182665
N-[4-[[6-(pyrrolidine-1-carbonyl)-3-pyridinyl]amino]phenyl]acetamide
CID 109181915
(5-anilino-2-pyridinyl)-pyrrolidin-1-ylmethanone
CID 109181859
azocan-1-yl-[5-(ethylamino)-2-pyridinyl]methanone
CID 104639816
azepan-1-yl-[5-(4-piperidin-1-ylanilino)-2-pyridinyl]methanone
CID 109196821
ethyl 4-[[6-(propylcarbamoyl)-3-pyridinyl]amino]benzoate
CID 109179210
ethyl 4-[5-(3,4-dimethylanilino)pyridine-2-carbonyl]piperazine-1-carboxylate
CID 109194138
azepan-1-yl-(5-hydrazinyl-2-pyridinyl)methanone
CID 104642343
ethyl 4-[[7-methyl-3-(piperidine-1-carbonyl)-1,8-naphthyridin-4-yl]amino]benzoate
CID 53132211
azepan-1-yl-[5-(3-methoxyanilino)-2-pyridinyl]methanone
CID 109196797
ethyl 5-(4-methylanilino)pyridine-2-carboxylate
CID 155674301
[5-(4-bromo-3-methylanilino)-2-pyridinyl]-pyrrolidin-1-ylmethanone
CID 109181936

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[6-(azepane-1-carbonyl)-3-pyridinyl]amino]benzoate?
The IUPAC name of ethyl 4-[[6-(azepane-1-carbonyl)-3-pyridinyl]amino]benzoate (CID 109196834) is ethyl 4-[[6-(azepane-1-carbonyl)-3-pyridinyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[6-(azepane-1-carbonyl)-3-pyridinyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[6-(azepane-1-carbonyl)-3-pyridinyl]amino]benzoate is CCOC(=O)c1ccc(Nc2ccc(C(=O)N3CCCCCC3)nc2)cc1.
What is the InChIKey of ethyl 4-[[6-(azepane-1-carbonyl)-3-pyridinyl]amino]benzoate?
The InChIKey is RLVAAEPLHCTOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-2-27-21(26)16-7-9-17(10-8-16)23-18-11-12-19(22-15-18)20(25)24-13-5-3-4-6-14-24/h7-12,15,23H,2-6,13-14H2,1H3.
What are the key properties of ethyl 4-[[6-(azepane-1-carbonyl)-3-pyridinyl]amino]benzoate?
ethyl 4-[[6-(azepane-1-carbonyl)-3-pyridinyl]amino]benzoate has a molecular weight of 367.45 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[6-(azepane-1-carbonyl)-3-pyridinyl]amino]benzoate is sourced from PubChem (CID 109196834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).