methyl 3-[[5-(azepane-1-carbonyl)-3-pyridinyl]amino]-4-chlorobenzoate

C20H22ClN3O3 — CID 109241274

IUPACmethyl 3-[[5-(azepane-1-carbonyl)-3-pyridinyl]amino]-4-chlorobenzoate
SMILESCOC(=O)c1ccc(Cl)c(Nc2cncc(C(=O)N3CCCCCC3)c2)c1
InChIInChI=1S/C20H22ClN3O3/c1-27-20(26)14-6-7-17(21)18(11-14)23-16-10-15(12-22-13-16)19(25)24-8-4-2-3-5-9-24/h6-7,10-13,23H,2-5,8-9H2,1H3
InChIKeyXSZGYFGFORILTD-UHFFFAOYSA-N
MW387.87 g/mol
LogP4.28
Rot. Bonds4

About methyl 3-[[5-(azepane-1-carbonyl)-3-pyridinyl]amino]-4-chlorobenzoate

methyl 3-[[5-(azepane-1-carbonyl)-3-pyridinyl]amino]-4-chlorobenzoate (PubChem CID 109241274) has the molecular formula C20H22ClN3O3 and a molecular weight of 387.87 g/mol. Its IUPAC name is methyl 3-[[5-(azepane-1-carbonyl)-3-pyridinyl]amino]-4-chlorobenzoate.

Molecular Properties

Compound Namemethyl 3-[[5-(azepane-1-carbonyl)-3-pyridinyl]amino]-4-chlorobenzoate
PubChem CID109241274
Molecular FormulaC20H22ClN3O3
Molecular Weight387.87 g/mol
Exact Mass387.13
IUPAC Namemethyl 3-[[5-(azepane-1-carbonyl)-3-pyridinyl]amino]-4-chlorobenzoate
SMILESCOC(=O)c1ccc(Cl)c(Nc2cncc(C(=O)N3CCCCCC3)c2)c1
InChIInChI=1S/C20H22ClN3O3/c1-27-20(26)14-6-7-17(21)18(11-14)23-16-10-15(12-22-13-16)19(25)24-8-4-2-3-5-9-24/h6-7,10-13,23H,2-5,8-9H2,1H3
InChIKeyXSZGYFGFORILTD-UHFFFAOYSA-N
XLogP4.28
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.87
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[5-(azepane-1-carbonyl)-3-pyridinyl]amino]-4-chlorobenzoate 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-(azepane-1-carbonyl)-3-pyridinyl]amino]benzoate
CID 109241271
[5-(3,4-dichloroanilino)-3-pyridinyl]-piperidin-1-ylmethanone
CID 109226426
methyl 4-chloro-3-[[6-(pyrrolidine-1-carbonyl)pyridazin-3-yl]amino]benzoate
CID 109112030
[5-(4-methoxyanilino)-3-pyridinyl]-piperidin-1-ylmethanone
CID 109226378
[5-(3-chloro-4-methylanilino)-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 109225614
[5-(2-methylanilino)-3-pyridinyl]-piperidin-1-ylmethanone
CID 109226338
azepan-1-yl-[5-(2,5-dimethylanilino)-3-pyridinyl]methanone
CID 109241222
[5-(2-methoxy-5-methylanilino)-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 109225626
methyl 4-chloro-3-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]benzoate
CID 109153479
methyl 4-[[5-(morpholine-4-carbonyl)-3-pyridinyl]amino]benzoate
CID 109228503
methyl 4-chloro-3-[[4-(pyrrolidine-1-carbonyl)pyridine-2-carbonyl]amino]benzoate
CID 109080454
[5-(2,4-dimethylanilino)-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 109225589

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-(azepane-1-carbonyl)-3-pyridinyl]amino]-4-chlorobenzoate?
The IUPAC name of methyl 3-[[5-(azepane-1-carbonyl)-3-pyridinyl]amino]-4-chlorobenzoate (CID 109241274) is methyl 3-[[5-(azepane-1-carbonyl)-3-pyridinyl]amino]-4-chlorobenzoate.
What is the SMILES notation for methyl 3-[[5-(azepane-1-carbonyl)-3-pyridinyl]amino]-4-chlorobenzoate?
The canonical SMILES for methyl 3-[[5-(azepane-1-carbonyl)-3-pyridinyl]amino]-4-chlorobenzoate is COC(=O)c1ccc(Cl)c(Nc2cncc(C(=O)N3CCCCCC3)c2)c1.
What is the InChIKey of methyl 3-[[5-(azepane-1-carbonyl)-3-pyridinyl]amino]-4-chlorobenzoate?
The InChIKey is XSZGYFGFORILTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O3/c1-27-20(26)14-6-7-17(21)18(11-14)23-16-10-15(12-22-13-16)19(25)24-8-4-2-3-5-9-24/h6-7,10-13,23H,2-5,8-9H2,1H3.
What are the key properties of methyl 3-[[5-(azepane-1-carbonyl)-3-pyridinyl]amino]-4-chlorobenzoate?
methyl 3-[[5-(azepane-1-carbonyl)-3-pyridinyl]amino]-4-chlorobenzoate has a molecular weight of 387.87 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-(azepane-1-carbonyl)-3-pyridinyl]amino]-4-chlorobenzoate is sourced from PubChem (CID 109241274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).