5-benzamido-2-[bis(2-methylpropyl)amino]pyridine-3-carboxylic acid

C21H27N3O3 — CID 53094198

IUPAC5-benzamido-2-[bis(2-methylpropyl)amino]pyridine-3-carboxylic acid
SMILESCC(C)CN(CC(C)C)c1ncc(NC(=O)c2ccccc2)cc1C(=O)O
InChIInChI=1S/C21H27N3O3/c1-14(2)12-24(13-15(3)4)19-18(21(26)27)10-17(11-22-19)23-20(25)16-8-6-5-7-9-16/h5-11,14-15H,12-13H2,1-4H3,(H,23,25)(H,26,27)
InChIKeyWYBRSZIDXZGCLF-UHFFFAOYSA-N
MW369.47 g/mol
LogP4.15
Rot. Bonds8

About 5-benzamido-2-[bis(2-methylpropyl)amino]pyridine-3-carboxylic acid

5-benzamido-2-[bis(2-methylpropyl)amino]pyridine-3-carboxylic acid (PubChem CID 53094198) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 5-benzamido-2-[bis(2-methylpropyl)amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-benzamido-2-[bis(2-methylpropyl)amino]pyridine-3-carboxylic acid
PubChem CID53094198
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name5-benzamido-2-[bis(2-methylpropyl)amino]pyridine-3-carboxylic acid
SMILESCC(C)CN(CC(C)C)c1ncc(NC(=O)c2ccccc2)cc1C(=O)O
InChIInChI=1S/C21H27N3O3/c1-14(2)12-24(13-15(3)4)19-18(21(26)27)10-17(11-22-19)23-20(25)16-8-6-5-7-9-16/h5-11,14-15H,12-13H2,1-4H3,(H,23,25)(H,26,27)
InChIKeyWYBRSZIDXZGCLF-UHFFFAOYSA-N
XLogP4.15
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(dipropylamino)-5-[(2-methylbenzoyl)amino]pyridine-3-carboxylic acid
CID 53094040
5-acetamido-2-[benzyl(ethyl)amino]pyridine-3-carboxylic acid
CID 53093967
2-[bis(2-methylpropyl)amino]-5-[(2-methylphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 146054634
2-[(3,3-dimethyl-2-oxobutyl)-ethylamino]-5-[(4-methoxybenzoyl)amino]pyridine-3-carboxylic acid
CID 53094282
2-[butyl(methyl)amino]-5-[(3-methylbenzoyl)amino]pyridine-3-carboxylic acid
CID 53093985
2-(dipropylamino)-5-(thiophene-2-carbonylamino)pyridine-3-carboxylic acid
CID 53094042
2-[butyl(methyl)amino]-5-[(4-methylbenzoyl)amino]pyridine-3-carboxylic acid
CID 53093980
2-[butyl(methyl)amino]-5-[(4-chlorobenzoyl)amino]pyridine-3-carboxylic acid
CID 53093981
2-[benzyl(methyl)amino]-5-[(2-methylbenzoyl)amino]pyridine-3-carboxylic acid
CID 53094025
2-[bis(2-methylpropyl)amino]-5-[(3,5-dimethylphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 146054642
2-[butyl(methyl)amino]-5-[(2-methylbenzoyl)amino]pyridine-3-carboxylic acid
CID 53093984
2-[2-(1-adamantyl)ethyl-ethylamino]-5-[(4-methylbenzoyl)amino]pyridine-3-carboxylic acid
CID 53210721

Frequently Asked Questions

What is the IUPAC name of 5-benzamido-2-[bis(2-methylpropyl)amino]pyridine-3-carboxylic acid?
The IUPAC name of 5-benzamido-2-[bis(2-methylpropyl)amino]pyridine-3-carboxylic acid (CID 53094198) is 5-benzamido-2-[bis(2-methylpropyl)amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-benzamido-2-[bis(2-methylpropyl)amino]pyridine-3-carboxylic acid?
The canonical SMILES for 5-benzamido-2-[bis(2-methylpropyl)amino]pyridine-3-carboxylic acid is CC(C)CN(CC(C)C)c1ncc(NC(=O)c2ccccc2)cc1C(=O)O.
What is the InChIKey of 5-benzamido-2-[bis(2-methylpropyl)amino]pyridine-3-carboxylic acid?
The InChIKey is WYBRSZIDXZGCLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-14(2)12-24(13-15(3)4)19-18(21(26)27)10-17(11-22-19)23-20(25)16-8-6-5-7-9-16/h5-11,14-15H,12-13H2,1-4H3,(H,23,25)(H,26,27).
What are the key properties of 5-benzamido-2-[bis(2-methylpropyl)amino]pyridine-3-carboxylic acid?
5-benzamido-2-[bis(2-methylpropyl)amino]pyridine-3-carboxylic acid has a molecular weight of 369.47 g/mol, XLogP of 4.15, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzamido-2-[bis(2-methylpropyl)amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 53094198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).