methyl 4-chloro-3-[[4-(prop-2-enylamino)pyridine-2-carbonyl]amino]benzoate

C17H16ClN3O3 — CID 109202416

IUPACmethyl 4-chloro-3-[[4-(prop-2-enylamino)pyridine-2-carbonyl]amino]benzoate
SMILESC=CCNc1ccnc(C(=O)Nc2cc(C(=O)OC)ccc2Cl)c1
InChIInChI=1S/C17H16ClN3O3/c1-3-7-19-12-6-8-20-15(10-12)16(22)21-14-9-11(17(23)24-2)4-5-13(14)18/h3-6,8-10H,1,7H2,2H3,(H,19,20)(H,21,22)
InChIKeyHWVHWEPJQWMFJH-UHFFFAOYSA-N
MW345.79 g/mol
LogP3.37
Rot. Bonds6

About methyl 4-chloro-3-[[4-(prop-2-enylamino)pyridine-2-carbonyl]amino]benzoate

methyl 4-chloro-3-[[4-(prop-2-enylamino)pyridine-2-carbonyl]amino]benzoate (PubChem CID 109202416) has the molecular formula C17H16ClN3O3 and a molecular weight of 345.79 g/mol. Its IUPAC name is methyl 4-chloro-3-[[4-(prop-2-enylamino)pyridine-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[4-(prop-2-enylamino)pyridine-2-carbonyl]amino]benzoate
PubChem CID109202416
Molecular FormulaC17H16ClN3O3
Molecular Weight345.79 g/mol
Exact Mass345.09
IUPAC Namemethyl 4-chloro-3-[[4-(prop-2-enylamino)pyridine-2-carbonyl]amino]benzoate
SMILESC=CCNc1ccnc(C(=O)Nc2cc(C(=O)OC)ccc2Cl)c1
InChIInChI=1S/C17H16ClN3O3/c1-3-7-19-12-6-8-20-15(10-12)16(22)21-14-9-11(17(23)24-2)4-5-13(14)18/h3-6,8-10H,1,7H2,2H3,(H,19,20)(H,21,22)
InChIKeyHWVHWEPJQWMFJH-UHFFFAOYSA-N
XLogP3.37
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.79
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-chloro-3-[[4-(2-methylpropylamino)pyridine-2-carbonyl]amino]benzoate
CID 109203186
methyl 3-[[4-(benzylamino)pyridine-2-carbonyl]amino]-4-chlorobenzoate
CID 109209878
methyl 4-chloro-3-[[2-methyl-6-(prop-2-enylamino)pyrimidine-4-carbonyl]amino]benzoate
CID 109361305
methyl 4-chloro-3-[[4-(3-methylanilino)pyridine-2-carbonyl]amino]benzoate
CID 109219178
methyl 3-[[4-[butyl(methyl)amino]pyridine-2-carbonyl]amino]-4-chlorobenzoate
CID 109217873
methyl 4-chloro-3-(1,3-thiazole-4-carbonylamino)benzoate
CID 63049738
methyl 4-chloro-3-(pyrazine-2-carbonylamino)benzoate
CID 18084339
methyl 4-chloro-3-[[2-[2-(dimethylamino)ethylcarbamoyl]-4-pyridinyl]amino]benzoate
CID 109207218
N-(2-bromo-4-methylphenyl)-4-(prop-2-enylamino)pyridine-2-carboxamide
CID 109202431
methyl 4-chloro-3-[[5-(2-methylpropylamino)pyridine-2-carbonyl]amino]benzoate
CID 109181345
methyl 4-chloro-3-[[4-(pyrrolidine-1-carbonyl)pyridine-2-carbonyl]amino]benzoate
CID 109080454
N-ethyl-4-(prop-2-enylamino)pyridine-2-carboxamide
CID 62142219

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[4-(prop-2-enylamino)pyridine-2-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[4-(prop-2-enylamino)pyridine-2-carbonyl]amino]benzoate (CID 109202416) is methyl 4-chloro-3-[[4-(prop-2-enylamino)pyridine-2-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[4-(prop-2-enylamino)pyridine-2-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[4-(prop-2-enylamino)pyridine-2-carbonyl]amino]benzoate is C=CCNc1ccnc(C(=O)Nc2cc(C(=O)OC)ccc2Cl)c1.
What is the InChIKey of methyl 4-chloro-3-[[4-(prop-2-enylamino)pyridine-2-carbonyl]amino]benzoate?
The InChIKey is HWVHWEPJQWMFJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O3/c1-3-7-19-12-6-8-20-15(10-12)16(22)21-14-9-11(17(23)24-2)4-5-13(14)18/h3-6,8-10H,1,7H2,2H3,(H,19,20)(H,21,22).
What are the key properties of methyl 4-chloro-3-[[4-(prop-2-enylamino)pyridine-2-carbonyl]amino]benzoate?
methyl 4-chloro-3-[[4-(prop-2-enylamino)pyridine-2-carbonyl]amino]benzoate has a molecular weight of 345.79 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[4-(prop-2-enylamino)pyridine-2-carbonyl]amino]benzoate is sourced from PubChem (CID 109202416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).