methyl 4-chloro-3-[3-(pyridin-3-ylmethylamino)propanoylamino]benzoate

C17H18ClN3O3 — CID 109023727

IUPACmethyl 4-chloro-3-[3-(pyridin-3-ylmethylamino)propanoylamino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)CCNCc2cccnc2)c1
InChIInChI=1S/C17H18ClN3O3/c1-24-17(23)13-4-5-14(18)15(9-13)21-16(22)6-8-20-11-12-3-2-7-19-10-12/h2-5,7,9-10,20H,6,8,11H2,1H3,(H,21,22)
InChIKeyRVADEPNIPDKAHY-UHFFFAOYSA-N
MW347.80 g/mol
LogP2.64
Rot. Bonds7

About methyl 4-chloro-3-[3-(pyridin-3-ylmethylamino)propanoylamino]benzoate

methyl 4-chloro-3-[3-(pyridin-3-ylmethylamino)propanoylamino]benzoate (PubChem CID 109023727) has the molecular formula C17H18ClN3O3 and a molecular weight of 347.80 g/mol. Its IUPAC name is methyl 4-chloro-3-[3-(pyridin-3-ylmethylamino)propanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[3-(pyridin-3-ylmethylamino)propanoylamino]benzoate
PubChem CID109023727
Molecular FormulaC17H18ClN3O3
Molecular Weight347.80 g/mol
Exact Mass347.10
IUPAC Namemethyl 4-chloro-3-[3-(pyridin-3-ylmethylamino)propanoylamino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)CCNCc2cccnc2)c1
InChIInChI=1S/C17H18ClN3O3/c1-24-17(23)13-4-5-14(18)15(9-13)21-16(22)6-8-20-11-12-3-2-7-19-10-12/h2-5,7,9-10,20H,6,8,11H2,1H3,(H,21,22)
InChIKeyRVADEPNIPDKAHY-UHFFFAOYSA-N
XLogP2.64
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-chloro-3-[[2-(pyridin-3-ylmethylsulfanyl)acetyl]amino]benzoate
CID 55669322
methyl 4-chloro-3-(pyridin-3-ylcarbamoylamino)benzoate
CID 110706425
methyl 4-chloro-3-[3-[2-(4-methoxyphenyl)ethylamino]propanoylamino]benzoate
CID 109025961
methyl 4-chloro-3-[(2-phenylacetyl)amino]benzoate
CID 956278
dimethyl 2-[(2-pyridin-3-ylacetyl)amino]benzene-1,4-dicarboxylate
CID 110697209
N-(2-ethylphenyl)-3-(pyridin-3-ylmethylamino)propanamide
CID 109023680
methyl 4-chloro-3-[[5-(pyridin-3-ylmethylcarbamoyl)-2-pyridinyl]amino]benzoate
CID 109157989
methyl 4-chloro-3-[[2-(2-phenylethylamino)acetyl]amino]benzoate
CID 108999940
N-(3-chloro-4-fluorophenyl)-3-(pyridin-3-ylmethylamino)propanamide
CID 109023700
methyl 4-amino-3-(pyridin-3-ylmethylamino)benzoate
CID 82784968
methyl 4-chloro-3-[3-(2-fluoroanilino)propanoylamino]benzoate
CID 109037585
methyl 4-chloro-3-[3-(2-ethylanilino)propanoylamino]benzoate
CID 109036221

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[3-(pyridin-3-ylmethylamino)propanoylamino]benzoate?
The IUPAC name of methyl 4-chloro-3-[3-(pyridin-3-ylmethylamino)propanoylamino]benzoate (CID 109023727) is methyl 4-chloro-3-[3-(pyridin-3-ylmethylamino)propanoylamino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[3-(pyridin-3-ylmethylamino)propanoylamino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[3-(pyridin-3-ylmethylamino)propanoylamino]benzoate is COC(=O)c1ccc(Cl)c(NC(=O)CCNCc2cccnc2)c1.
What is the InChIKey of methyl 4-chloro-3-[3-(pyridin-3-ylmethylamino)propanoylamino]benzoate?
The InChIKey is RVADEPNIPDKAHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O3/c1-24-17(23)13-4-5-14(18)15(9-13)21-16(22)6-8-20-11-12-3-2-7-19-10-12/h2-5,7,9-10,20H,6,8,11H2,1H3,(H,21,22).
What are the key properties of methyl 4-chloro-3-[3-(pyridin-3-ylmethylamino)propanoylamino]benzoate?
methyl 4-chloro-3-[3-(pyridin-3-ylmethylamino)propanoylamino]benzoate has a molecular weight of 347.80 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[3-(pyridin-3-ylmethylamino)propanoylamino]benzoate is sourced from PubChem (CID 109023727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).