methyl 2-[[5-(azepane-1-carbonyl)-3-pyridinyl]amino]benzoate

C20H23N3O3 — CID 109241271

IUPACmethyl 2-[[5-(azepane-1-carbonyl)-3-pyridinyl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1cncc(C(=O)N2CCCCCC2)c1
InChIInChI=1S/C20H23N3O3/c1-26-20(25)17-8-4-5-9-18(17)22-16-12-15(13-21-14-16)19(24)23-10-6-2-3-7-11-23/h4-5,8-9,12-14,22H,2-3,6-7,10-11H2,1H3
InChIKeyDIDJBFKQZUFVPI-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.63
Rot. Bonds4

About methyl 2-[[5-(azepane-1-carbonyl)-3-pyridinyl]amino]benzoate

methyl 2-[[5-(azepane-1-carbonyl)-3-pyridinyl]amino]benzoate (PubChem CID 109241271) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is methyl 2-[[5-(azepane-1-carbonyl)-3-pyridinyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[5-(azepane-1-carbonyl)-3-pyridinyl]amino]benzoate
PubChem CID109241271
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Namemethyl 2-[[5-(azepane-1-carbonyl)-3-pyridinyl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1cncc(C(=O)N2CCCCCC2)c1
InChIInChI=1S/C20H23N3O3/c1-26-20(25)17-8-4-5-9-18(17)22-16-12-15(13-21-14-16)19(24)23-10-6-2-3-7-11-23/h4-5,8-9,12-14,22H,2-3,6-7,10-11H2,1H3
InChIKeyDIDJBFKQZUFVPI-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

Analyze methyl 2-[[5-(azepane-1-carbonyl)-3-pyridinyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[[5-(4-acetylpiperazine-1-carbonyl)-3-pyridinyl]amino]benzoate
CID 109231125
[5-(2-methylanilino)-3-pyridinyl]-piperidin-1-ylmethanone
CID 109226338
ethyl 2-[[5-(4-acetylpiperazine-1-carbonyl)-3-pyridinyl]amino]benzoate
CID 109231144
methyl 3-[[5-(azepane-1-carbonyl)-3-pyridinyl]amino]-4-chlorobenzoate
CID 109241274
azepan-1-yl-[5-(2-phenoxyanilino)-3-pyridinyl]methanone
CID 109241297
2-[[5-(pyrrolidine-1-carbonyl)-3-pyridinyl]amino]benzonitrile
CID 109225681
[5-(2-methoxy-5-methylanilino)-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 109225626
[5-(4-methoxyanilino)-3-pyridinyl]-piperidin-1-ylmethanone
CID 109226378
azepan-1-yl-[5-(2,5-dimethylanilino)-3-pyridinyl]methanone
CID 109241222
[5-(2,4-dimethylanilino)-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 109225589
4-[5-(2-methoxyanilino)pyridine-3-carbonyl]piperazine-1-carbaldehyde
CID 109230814
piperidin-1-yl-[5-(3,4,5-trimethoxyanilino)-3-pyridinyl]methanone
CID 109226421

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(azepane-1-carbonyl)-3-pyridinyl]amino]benzoate?
The IUPAC name of methyl 2-[[5-(azepane-1-carbonyl)-3-pyridinyl]amino]benzoate (CID 109241271) is methyl 2-[[5-(azepane-1-carbonyl)-3-pyridinyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[5-(azepane-1-carbonyl)-3-pyridinyl]amino]benzoate?
The canonical SMILES for methyl 2-[[5-(azepane-1-carbonyl)-3-pyridinyl]amino]benzoate is COC(=O)c1ccccc1Nc1cncc(C(=O)N2CCCCCC2)c1.
What is the InChIKey of methyl 2-[[5-(azepane-1-carbonyl)-3-pyridinyl]amino]benzoate?
The InChIKey is DIDJBFKQZUFVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-26-20(25)17-8-4-5-9-18(17)22-16-12-15(13-21-14-16)19(24)23-10-6-2-3-7-11-23/h4-5,8-9,12-14,22H,2-3,6-7,10-11H2,1H3.
What are the key properties of methyl 2-[[5-(azepane-1-carbonyl)-3-pyridinyl]amino]benzoate?
methyl 2-[[5-(azepane-1-carbonyl)-3-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 2-[[5-(azepane-1-carbonyl)-3-pyridinyl]amino]benzoate is sourced from PubChem (CID 109241271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).