methyl 4-[[6-(prop-2-enylamino)pyridine-3-carbonyl]amino]benzoate

C17H17N3O3 — CID 109151459

IUPACmethyl 4-[[6-(prop-2-enylamino)pyridine-3-carbonyl]amino]benzoate
SMILESC=CCNc1ccc(C(=O)Nc2ccc(C(=O)OC)cc2)cn1
InChIInChI=1S/C17H17N3O3/c1-3-10-18-15-9-6-13(11-19-15)16(21)20-14-7-4-12(5-8-14)17(22)23-2/h3-9,11H,1,10H2,2H3,(H,18,19)(H,20,21)
InChIKeyJOTACWRQJDHVJL-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.72
Rot. Bonds6

About methyl 4-[[6-(prop-2-enylamino)pyridine-3-carbonyl]amino]benzoate

methyl 4-[[6-(prop-2-enylamino)pyridine-3-carbonyl]amino]benzoate (PubChem CID 109151459) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is methyl 4-[[6-(prop-2-enylamino)pyridine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[6-(prop-2-enylamino)pyridine-3-carbonyl]amino]benzoate
PubChem CID109151459
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Namemethyl 4-[[6-(prop-2-enylamino)pyridine-3-carbonyl]amino]benzoate
SMILESC=CCNc1ccc(C(=O)Nc2ccc(C(=O)OC)cc2)cn1
InChIInChI=1S/C17H17N3O3/c1-3-10-18-15-9-6-13(11-19-15)16(21)20-14-7-4-12(5-8-14)17(22)23-2/h3-9,11H,1,10H2,2H3,(H,18,19)(H,20,21)
InChIKeyJOTACWRQJDHVJL-UHFFFAOYSA-N
XLogP2.72
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.72
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-[[6-(prop-2-enylamino)pyridazine-3-carbonyl]amino]benzoate
CID 109110332
methyl 4-[[6-(3-methoxypropylamino)pyridine-3-carbonyl]amino]benzoate
CID 109153220
3,5-dimethoxy-N-[6-(prop-2-enylamino)-3-pyridinyl]benzamide
CID 113009330
methyl 4-[[6-[(4-methylphenyl)methylamino]pyridine-3-carbonyl]amino]benzoate
CID 109156010
4-bromo-N-[6-(prop-2-enylamino)-3-pyridinyl]benzamide
CID 113009326
methyl 4-[[5-[(4-ethoxyphenyl)carbamoyl]-2-pyridinyl]amino]benzoate
CID 109164188
methyl 4-[(6-methylpyridine-3-carbonyl)amino]benzoate
CID 18148097
methyl 4-[[6-(cycloheptylamino)pyridine-3-carbonyl]amino]benzoate
CID 109161045
methyl 4-[[6-(3,5-dimethylanilino)pyridine-3-carbonyl]amino]benzoate
CID 109162688
methyl 4-[[6-(3,4-dimethylanilino)pyridine-3-carbonyl]amino]benzoate
CID 109162644
methyl 4-[[6-[4-(dimethylamino)anilino]pyridine-3-carbonyl]amino]benzoate
CID 109164647
6-(ethylamino)-N-(4-ethylphenyl)pyridine-3-carboxamide
CID 62166937

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-(prop-2-enylamino)pyridine-3-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[6-(prop-2-enylamino)pyridine-3-carbonyl]amino]benzoate (CID 109151459) is methyl 4-[[6-(prop-2-enylamino)pyridine-3-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[6-(prop-2-enylamino)pyridine-3-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[6-(prop-2-enylamino)pyridine-3-carbonyl]amino]benzoate is C=CCNc1ccc(C(=O)Nc2ccc(C(=O)OC)cc2)cn1.
What is the InChIKey of methyl 4-[[6-(prop-2-enylamino)pyridine-3-carbonyl]amino]benzoate?
The InChIKey is JOTACWRQJDHVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3/c1-3-10-18-15-9-6-13(11-19-15)16(21)20-14-7-4-12(5-8-14)17(22)23-2/h3-9,11H,1,10H2,2H3,(H,18,19)(H,20,21).
What are the key properties of methyl 4-[[6-(prop-2-enylamino)pyridine-3-carbonyl]amino]benzoate?
methyl 4-[[6-(prop-2-enylamino)pyridine-3-carbonyl]amino]benzoate has a molecular weight of 311.34 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-(prop-2-enylamino)pyridine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 109151459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).