methyl 2-[[2-(pentylcarbamoyl)pyridine-4-carbonyl]amino]benzoate

C20H23N3O4 — CID 109089904

IUPACmethyl 2-[[2-(pentylcarbamoyl)pyridine-4-carbonyl]amino]benzoate
SMILESCCCCCNC(=O)c1cc(C(=O)Nc2ccccc2C(=O)OC)ccn1
InChIInChI=1S/C20H23N3O4/c1-3-4-7-11-22-19(25)17-13-14(10-12-21-17)18(24)23-16-9-6-5-8-15(16)20(26)27-2/h5-6,8-10,12-13H,3-4,7,11H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyMVHIFXVAWGJRME-UHFFFAOYSA-N
MW369.42 g/mol
LogP3.04
Rot. Bonds8

About methyl 2-[[2-(pentylcarbamoyl)pyridine-4-carbonyl]amino]benzoate

methyl 2-[[2-(pentylcarbamoyl)pyridine-4-carbonyl]amino]benzoate (PubChem CID 109089904) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is methyl 2-[[2-(pentylcarbamoyl)pyridine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(pentylcarbamoyl)pyridine-4-carbonyl]amino]benzoate
PubChem CID109089904
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Namemethyl 2-[[2-(pentylcarbamoyl)pyridine-4-carbonyl]amino]benzoate
SMILESCCCCCNC(=O)c1cc(C(=O)Nc2ccccc2C(=O)OC)ccn1
InChIInChI=1S/C20H23N3O4/c1-3-4-7-11-22-19(25)17-13-14(10-12-21-17)18(24)23-16-9-6-5-8-15(16)20(26)27-2/h5-6,8-10,12-13H,3-4,7,11H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyMVHIFXVAWGJRME-UHFFFAOYSA-N
XLogP3.04
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.04
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 2-[[4-(pentylcarbamoyl)pyridine-2-carbonyl]amino]benzoate
CID 109089807
methyl 2-[[4-[(2-methylphenyl)carbamoyl]pyridine-2-carbonyl]amino]benzoate
CID 109091033
methyl 2-[[2-(cycloheptylcarbamoyl)pyridine-4-carbonyl]amino]benzoate
CID 109089488
2-N-butyl-4-N-(2-cyanophenyl)pyridine-2,4-dicarboxamide
CID 109079552
2-N-butyl-4-N-[2-(trifluoromethyl)phenyl]pyridine-2,4-dicarboxamide
CID 109079504
2-N-butyl-4-N-(2-propan-2-ylphenyl)pyridine-2,4-dicarboxamide
CID 109079471
2-N-(2-methoxyethyl)-4-N-pentylpyridine-2,4-dicarboxamide
CID 109082372
2-N-butyl-4-N-(2,4-dimethoxyphenyl)pyridine-2,4-dicarboxamide
CID 109079502
4-N-(3,5-dimethylphenyl)-2-N-pentylpyridine-2,4-dicarboxamide
CID 109089858
ethyl 2-[[2-(cyclopentylcarbamoyl)pyridine-4-carbonyl]amino]benzoate
CID 109081013
ethyl 2-[[2-(prop-2-enylcarbamoyl)pyridine-4-carbonyl]amino]benzoate
CID 109079172
4-N-[(2-methylphenyl)methyl]-2-N-pentylpyridine-2,4-dicarboxamide
CID 109085533

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(pentylcarbamoyl)pyridine-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-(pentylcarbamoyl)pyridine-4-carbonyl]amino]benzoate (CID 109089904) is methyl 2-[[2-(pentylcarbamoyl)pyridine-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-(pentylcarbamoyl)pyridine-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-(pentylcarbamoyl)pyridine-4-carbonyl]amino]benzoate is CCCCCNC(=O)c1cc(C(=O)Nc2ccccc2C(=O)OC)ccn1.
What is the InChIKey of methyl 2-[[2-(pentylcarbamoyl)pyridine-4-carbonyl]amino]benzoate?
The InChIKey is MVHIFXVAWGJRME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-3-4-7-11-22-19(25)17-13-14(10-12-21-17)18(24)23-16-9-6-5-8-15(16)20(26)27-2/h5-6,8-10,12-13H,3-4,7,11H2,1-2H3,(H,22,25)(H,23,24).
What are the key properties of methyl 2-[[2-(pentylcarbamoyl)pyridine-4-carbonyl]amino]benzoate?
methyl 2-[[2-(pentylcarbamoyl)pyridine-4-carbonyl]amino]benzoate has a molecular weight of 369.42 g/mol, XLogP of 3.04, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(pentylcarbamoyl)pyridine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 109089904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).