2-[(3,3-dimethyl-2-oxobutyl)-ethylamino]-5-[(4-methoxybenzoyl)amino]pyridine-3-carboxylic acid

C22H27N3O5 — CID 53094282

IUPAC2-[(3,3-dimethyl-2-oxobutyl)-ethylamino]-5-[(4-methoxybenzoyl)amino]pyridine-3-carboxylic acid
SMILESCCN(CC(=O)C(C)(C)C)c1ncc(NC(=O)c2ccc(OC)cc2)cc1C(=O)O
InChIInChI=1S/C22H27N3O5/c1-6-25(13-18(26)22(2,3)4)19-17(21(28)29)11-15(12-23-19)24-20(27)14-7-9-16(30-5)10-8-14/h7-12H,6,13H2,1-5H3,(H,24,27)(H,28,29)
InChIKeyNBNDDUFUBBKRQZ-UHFFFAOYSA-N
MW413.47 g/mol
LogP3.48
Rot. Bonds8

About 2-[(3,3-dimethyl-2-oxobutyl)-ethylamino]-5-[(4-methoxybenzoyl)amino]pyridine-3-carboxylic acid

2-[(3,3-dimethyl-2-oxobutyl)-ethylamino]-5-[(4-methoxybenzoyl)amino]pyridine-3-carboxylic acid (PubChem CID 53094282) has the molecular formula C22H27N3O5 and a molecular weight of 413.47 g/mol. Its IUPAC name is 2-[(3,3-dimethyl-2-oxobutyl)-ethylamino]-5-[(4-methoxybenzoyl)amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[(3,3-dimethyl-2-oxobutyl)-ethylamino]-5-[(4-methoxybenzoyl)amino]pyridine-3-carboxylic acid
PubChem CID53094282
Molecular FormulaC22H27N3O5
Molecular Weight413.47 g/mol
Exact Mass413.20
IUPAC Name2-[(3,3-dimethyl-2-oxobutyl)-ethylamino]-5-[(4-methoxybenzoyl)amino]pyridine-3-carboxylic acid
SMILESCCN(CC(=O)C(C)(C)C)c1ncc(NC(=O)c2ccc(OC)cc2)cc1C(=O)O
InChIInChI=1S/C22H27N3O5/c1-6-25(13-18(26)22(2,3)4)19-17(21(28)29)11-15(12-23-19)24-20(27)14-7-9-16(30-5)10-8-14/h7-12H,6,13H2,1-5H3,(H,24,27)(H,28,29)
InChIKeyNBNDDUFUBBKRQZ-UHFFFAOYSA-N
XLogP3.48
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-benzamido-2-[bis(2-methylpropyl)amino]pyridine-3-carboxylic acid
CID 53094198
4-(diethylamino)-N-(4-methoxyphenyl)benzamide
CID 23965088
2-[2-(dimethylamino)ethyl-ethylamino]-5-[(4-methoxyphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 146054565
2-[2-(1-adamantyl)ethyl-ethylamino]-5-[(4-methylbenzoyl)amino]pyridine-3-carboxylic acid
CID 53210721
2-[butyl(methyl)amino]-5-[(4-methylbenzoyl)amino]pyridine-3-carboxylic acid
CID 53093980
2-[4-(4-fluorophenyl)piperazin-1-yl]-5-[(4-methoxybenzoyl)amino]pyridine-3-carboxylic acid
CID 53094208
5-acetamido-2-[benzyl(ethyl)amino]pyridine-3-carboxylic acid
CID 53093967
2-[butyl(methyl)amino]-5-[(4-chlorobenzoyl)amino]pyridine-3-carboxylic acid
CID 53093981
2-(dipropylamino)-5-[(2-methylbenzoyl)amino]pyridine-3-carboxylic acid
CID 53094040
2-(3-ethoxycarbonylpiperidin-1-yl)-5-[(4-methoxybenzoyl)amino]pyridine-3-carboxylic acid
CID 53094003
4-methoxy-N-[6-[2-(4-methoxyphenoxy)ethylamino]-3-pyridinyl]benzamide
CID 113014697
N-[4-[benzyl(ethyl)amino]phenyl]-4-methoxybenzamide
CID 112982849

Frequently Asked Questions

What is the IUPAC name of 2-[(3,3-dimethyl-2-oxobutyl)-ethylamino]-5-[(4-methoxybenzoyl)amino]pyridine-3-carboxylic acid?
The IUPAC name of 2-[(3,3-dimethyl-2-oxobutyl)-ethylamino]-5-[(4-methoxybenzoyl)amino]pyridine-3-carboxylic acid (CID 53094282) is 2-[(3,3-dimethyl-2-oxobutyl)-ethylamino]-5-[(4-methoxybenzoyl)amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[(3,3-dimethyl-2-oxobutyl)-ethylamino]-5-[(4-methoxybenzoyl)amino]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[(3,3-dimethyl-2-oxobutyl)-ethylamino]-5-[(4-methoxybenzoyl)amino]pyridine-3-carboxylic acid is CCN(CC(=O)C(C)(C)C)c1ncc(NC(=O)c2ccc(OC)cc2)cc1C(=O)O.
What is the InChIKey of 2-[(3,3-dimethyl-2-oxobutyl)-ethylamino]-5-[(4-methoxybenzoyl)amino]pyridine-3-carboxylic acid?
The InChIKey is NBNDDUFUBBKRQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5/c1-6-25(13-18(26)22(2,3)4)19-17(21(28)29)11-15(12-23-19)24-20(27)14-7-9-16(30-5)10-8-14/h7-12H,6,13H2,1-5H3,(H,24,27)(H,28,29).
What are the key properties of 2-[(3,3-dimethyl-2-oxobutyl)-ethylamino]-5-[(4-methoxybenzoyl)amino]pyridine-3-carboxylic acid?
2-[(3,3-dimethyl-2-oxobutyl)-ethylamino]-5-[(4-methoxybenzoyl)amino]pyridine-3-carboxylic acid has a molecular weight of 413.47 g/mol, XLogP of 3.48, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,3-dimethyl-2-oxobutyl)-ethylamino]-5-[(4-methoxybenzoyl)amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 53094282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).