methyl 4-[[2-(azepane-1-carbonyl)-4-pyridinyl]amino]benzoate

C20H23N3O3 — CID 109218594

IUPACmethyl 4-[[2-(azepane-1-carbonyl)-4-pyridinyl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2ccnc(C(=O)N3CCCCCC3)c2)cc1
InChIInChI=1S/C20H23N3O3/c1-26-20(25)15-6-8-16(9-7-15)22-17-10-11-21-18(14-17)19(24)23-12-4-2-3-5-13-23/h6-11,14H,2-5,12-13H2,1H3,(H,21,22)
InChIKeyVGHJWPLKOIZMEA-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.63
Rot. Bonds4

About methyl 4-[[2-(azepane-1-carbonyl)-4-pyridinyl]amino]benzoate

methyl 4-[[2-(azepane-1-carbonyl)-4-pyridinyl]amino]benzoate (PubChem CID 109218594) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is methyl 4-[[2-(azepane-1-carbonyl)-4-pyridinyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(azepane-1-carbonyl)-4-pyridinyl]amino]benzoate
PubChem CID109218594
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Namemethyl 4-[[2-(azepane-1-carbonyl)-4-pyridinyl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2ccnc(C(=O)N3CCCCCC3)c2)cc1
InChIInChI=1S/C20H23N3O3/c1-26-20(25)15-6-8-16(9-7-15)22-17-10-11-21-18(14-17)19(24)23-12-4-2-3-5-13-23/h6-11,14H,2-5,12-13H2,1H3,(H,21,22)
InChIKeyVGHJWPLKOIZMEA-UHFFFAOYSA-N
XLogP3.63
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

azepan-1-yl-[4-(4-ethylanilino)-2-pyridinyl]methanone
CID 109218552
methyl 4-[[2-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-4-pyridinyl]amino]benzoate
CID 109215649
azepan-1-yl-[4-(4-pyrrolidin-1-ylanilino)-2-pyridinyl]methanone
CID 109218598
methyl 4-[[4-(azepane-1-carbonyl)pyridine-2-carbonyl]amino]benzoate
CID 109090698
[4-[4-(4-methylpiperidin-1-yl)anilino]-2-pyridinyl]-piperidin-1-ylmethanone
CID 109204507
azepan-1-yl-[4-[4-(4-methylpiperidin-1-yl)anilino]-2-pyridinyl]methanone
CID 109218600
4-[(2-methoxycarbonyl-4-pyridinyl)amino]benzoic acid
CID 66288598
(4-methylpiperazin-1-yl)-[4-(4-piperidin-1-ylanilino)-2-pyridinyl]methanone
CID 109208189
1-[4-[[2-(morpholine-4-carbonyl)-4-pyridinyl]amino]phenyl]ethanone
CID 109206514
methyl 3-[[2-(4-formylpiperazine-1-carbonyl)-4-pyridinyl]amino]benzoate
CID 109208822
azepan-1-yl-[4-(3-fluoroanilino)-2-pyridinyl]methanone
CID 109218603
ethyl 4-[[2-(4-formylpiperazine-1-carbonyl)-4-pyridinyl]amino]benzoate
CID 109208836

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(azepane-1-carbonyl)-4-pyridinyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(azepane-1-carbonyl)-4-pyridinyl]amino]benzoate (CID 109218594) is methyl 4-[[2-(azepane-1-carbonyl)-4-pyridinyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(azepane-1-carbonyl)-4-pyridinyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(azepane-1-carbonyl)-4-pyridinyl]amino]benzoate is COC(=O)c1ccc(Nc2ccnc(C(=O)N3CCCCCC3)c2)cc1.
What is the InChIKey of methyl 4-[[2-(azepane-1-carbonyl)-4-pyridinyl]amino]benzoate?
The InChIKey is VGHJWPLKOIZMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-26-20(25)15-6-8-16(9-7-15)22-17-10-11-21-18(14-17)19(24)23-12-4-2-3-5-13-23/h6-11,14H,2-5,12-13H2,1H3,(H,21,22).
What are the key properties of methyl 4-[[2-(azepane-1-carbonyl)-4-pyridinyl]amino]benzoate?
methyl 4-[[2-(azepane-1-carbonyl)-4-pyridinyl]amino]benzoate has a molecular weight of 353.42 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(azepane-1-carbonyl)-4-pyridinyl]amino]benzoate is sourced from PubChem (CID 109218594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).