methyl 4-chloro-3-[[4-(3-methoxypropylcarbamoyl)-2-pyridinyl]amino]benzoate

C18H20ClN3O4 — CID 109167103

IUPACmethyl 4-chloro-3-[[4-(3-methoxypropylcarbamoyl)-2-pyridinyl]amino]benzoate
SMILESCOCCCNC(=O)c1ccnc(Nc2cc(C(=O)OC)ccc2Cl)c1
InChIInChI=1S/C18H20ClN3O4/c1-25-9-3-7-21-17(23)12-6-8-20-16(11-12)22-15-10-13(18(24)26-2)4-5-14(15)19/h4-6,8,10-11H,3,7,9H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyUMJTZWHRSVGRKL-UHFFFAOYSA-N
MW377.83 g/mol
LogP3.03
Rot. Bonds8

About methyl 4-chloro-3-[[4-(3-methoxypropylcarbamoyl)-2-pyridinyl]amino]benzoate

methyl 4-chloro-3-[[4-(3-methoxypropylcarbamoyl)-2-pyridinyl]amino]benzoate (PubChem CID 109167103) has the molecular formula C18H20ClN3O4 and a molecular weight of 377.83 g/mol. Its IUPAC name is methyl 4-chloro-3-[[4-(3-methoxypropylcarbamoyl)-2-pyridinyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[4-(3-methoxypropylcarbamoyl)-2-pyridinyl]amino]benzoate
PubChem CID109167103
Molecular FormulaC18H20ClN3O4
Molecular Weight377.83 g/mol
Exact Mass377.11
IUPAC Namemethyl 4-chloro-3-[[4-(3-methoxypropylcarbamoyl)-2-pyridinyl]amino]benzoate
SMILESCOCCCNC(=O)c1ccnc(Nc2cc(C(=O)OC)ccc2Cl)c1
InChIInChI=1S/C18H20ClN3O4/c1-25-9-3-7-21-17(23)12-6-8-20-16(11-12)22-15-10-13(18(24)26-2)4-5-14(15)19/h4-6,8,10-11H,3,7,9H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyUMJTZWHRSVGRKL-UHFFFAOYSA-N
XLogP3.03
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.83
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 4-chloro-3-[[4-(3-methoxypropylcarbamoyl)-2-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

2-(2,5-dichloroanilino)-N-(3-methoxypropyl)pyridine-4-carboxamide
CID 109167133
methyl 4-chloro-3-[[4-(propylcarbamoyl)-2-pyridinyl]amino]benzoate
CID 109165073
methyl 4-chloro-3-[[5-(3-methoxypropylcarbamoyl)pyrazin-2-yl]amino]benzoate
CID 109276157
2-(2,6-dichloroanilino)-N-(3-methoxypropyl)pyridine-4-carboxamide
CID 109167135
methyl 3-[[6-(butylcarbamoyl)pyrimidin-4-yl]amino]-4-chlorobenzoate
CID 109340147
2-(2-methoxy-5-methylanilino)-N-(3-methoxypropyl)pyridine-4-carboxamide
CID 109167087
2-(2,5-dimethoxyanilino)-N-(3-methoxypropyl)pyridine-4-carboxamide
CID 109167090
methyl 4-chloro-3-[[6-(pentylcarbamoyl)pyrimidin-4-yl]amino]benzoate
CID 109354582
2-(3,4-dimethylanilino)-N-(3-methoxypropyl)pyridine-4-carboxamide
CID 109167052
methyl 4-chloro-3-[[2-(propylamino)pyridine-4-carbonyl]amino]benzoate
CID 109165128
methyl 4-chloro-3-[[2-(3-methoxypropylamino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112912009
methyl 4-chloro-3-[[3-(3-methoxypropylamino)-3-oxopropyl]amino]benzoate
CID 109015451

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[4-(3-methoxypropylcarbamoyl)-2-pyridinyl]amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[4-(3-methoxypropylcarbamoyl)-2-pyridinyl]amino]benzoate (CID 109167103) is methyl 4-chloro-3-[[4-(3-methoxypropylcarbamoyl)-2-pyridinyl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[4-(3-methoxypropylcarbamoyl)-2-pyridinyl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[4-(3-methoxypropylcarbamoyl)-2-pyridinyl]amino]benzoate is COCCCNC(=O)c1ccnc(Nc2cc(C(=O)OC)ccc2Cl)c1.
What is the InChIKey of methyl 4-chloro-3-[[4-(3-methoxypropylcarbamoyl)-2-pyridinyl]amino]benzoate?
The InChIKey is UMJTZWHRSVGRKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O4/c1-25-9-3-7-21-17(23)12-6-8-20-16(11-12)22-15-10-13(18(24)26-2)4-5-14(15)19/h4-6,8,10-11H,3,7,9H2,1-2H3,(H,20,22)(H,21,23).
What are the key properties of methyl 4-chloro-3-[[4-(3-methoxypropylcarbamoyl)-2-pyridinyl]amino]benzoate?
methyl 4-chloro-3-[[4-(3-methoxypropylcarbamoyl)-2-pyridinyl]amino]benzoate has a molecular weight of 377.83 g/mol, XLogP of 3.03, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[4-(3-methoxypropylcarbamoyl)-2-pyridinyl]amino]benzoate is sourced from PubChem (CID 109167103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).