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

C18H17N3O4 — CID 109078938

IUPACmethyl 3-[[4-(prop-2-enylcarbamoyl)pyridine-2-carbonyl]amino]benzoate
SMILESC=CCNC(=O)c1ccnc(C(=O)Nc2cccc(C(=O)OC)c2)c1
InChIInChI=1S/C18H17N3O4/c1-3-8-20-16(22)12-7-9-19-15(11-12)17(23)21-14-6-4-5-13(10-14)18(24)25-2/h3-7,9-11H,1,8H2,2H3,(H,20,22)(H,21,23)
InChIKeyXGHPFCFTUQRZFJ-UHFFFAOYSA-N
MW339.35 g/mol
LogP2.04
Rot. Bonds6

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

methyl 3-[[4-(prop-2-enylcarbamoyl)pyridine-2-carbonyl]amino]benzoate (PubChem CID 109078938) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is methyl 3-[[4-(prop-2-enylcarbamoyl)pyridine-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-(prop-2-enylcarbamoyl)pyridine-2-carbonyl]amino]benzoate
PubChem CID109078938
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Namemethyl 3-[[4-(prop-2-enylcarbamoyl)pyridine-2-carbonyl]amino]benzoate
SMILESC=CCNC(=O)c1ccnc(C(=O)Nc2cccc(C(=O)OC)c2)c1
InChIInChI=1S/C18H17N3O4/c1-3-8-20-16(22)12-7-9-19-15(11-12)17(23)21-14-6-4-5-13(10-14)18(24)25-2/h3-7,9-11H,1,8H2,2H3,(H,20,22)(H,21,23)
InChIKeyXGHPFCFTUQRZFJ-UHFFFAOYSA-N
XLogP2.04
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 52.04
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 3-[[2-[(4-fluorophenyl)carbamoyl]pyridine-4-carbonyl]amino]benzoate
CID 109092752
methyl 3-[[2-(propylcarbamoyl)pyridine-4-carbonyl]amino]benzoate
CID 109077959
methyl 3-[[2-(dipropylcarbamoyl)pyridine-4-carbonyl]amino]benzoate
CID 109090593
methyl 3-[(4-methylpyridine-2-carbonyl)amino]benzoate
CID 110861657
4-N-(3-cyanophenyl)-2-N-prop-2-enylpyridine-2,4-dicarboxamide
CID 109079174
4-N-(4-acetylphenyl)-2-N-prop-2-enylpyridine-2,4-dicarboxamide
CID 109079128
methyl 3-[[2-[methyl(phenyl)carbamoyl]pyridine-4-carbonyl]amino]benzoate
CID 109091517
2-N-(3-acetylphenyl)-4-N-phenylpyridine-2,4-dicarboxamide
CID 109090859
2-N-(3-acetylphenyl)-4-N-(4-methoxyphenyl)pyridine-2,4-dicarboxamide
CID 109093072
2-N-(4-chloro-2-methylphenyl)-4-N-prop-2-enylpyridine-2,4-dicarboxamide
CID 109078911
methyl 3-[[6-methyl-2-(prop-2-enylamino)pyrimidine-4-carbonyl]amino]benzoate
CID 109320177
2-N-(2-fluorophenyl)-4-N-prop-2-enylpyridine-2,4-dicarboxamide
CID 109078904

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(prop-2-enylcarbamoyl)pyridine-2-carbonyl]amino]benzoate?
The IUPAC name of methyl 3-[[4-(prop-2-enylcarbamoyl)pyridine-2-carbonyl]amino]benzoate (CID 109078938) is methyl 3-[[4-(prop-2-enylcarbamoyl)pyridine-2-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[4-(prop-2-enylcarbamoyl)pyridine-2-carbonyl]amino]benzoate?
The canonical SMILES for methyl 3-[[4-(prop-2-enylcarbamoyl)pyridine-2-carbonyl]amino]benzoate is C=CCNC(=O)c1ccnc(C(=O)Nc2cccc(C(=O)OC)c2)c1.
What is the InChIKey of methyl 3-[[4-(prop-2-enylcarbamoyl)pyridine-2-carbonyl]amino]benzoate?
The InChIKey is XGHPFCFTUQRZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-3-8-20-16(22)12-7-9-19-15(11-12)17(23)21-14-6-4-5-13(10-14)18(24)25-2/h3-7,9-11H,1,8H2,2H3,(H,20,22)(H,21,23).
What are the key properties of methyl 3-[[4-(prop-2-enylcarbamoyl)pyridine-2-carbonyl]amino]benzoate?
methyl 3-[[4-(prop-2-enylcarbamoyl)pyridine-2-carbonyl]amino]benzoate has a molecular weight of 339.35 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(prop-2-enylcarbamoyl)pyridine-2-carbonyl]amino]benzoate is sourced from PubChem (CID 109078938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).