2-[[(6-amino-4-ethylhexanoyl)amino]methyl]pyridine-4-carboxylic acid

C15H23N3O3 — CID 114324704

IUPAC2-[[(6-amino-4-ethylhexanoyl)amino]methyl]pyridine-4-carboxylic acid
SMILESCCC(CCN)CCC(=O)NCc1cc(C(=O)O)ccn1
InChIInChI=1S/C15H23N3O3/c1-2-11(5-7-16)3-4-14(19)18-10-13-9-12(15(20)21)6-8-17-13/h6,8-9,11H,2-5,7,10,16H2,1H3,(H,18,19)(H,20,21)
InChIKeyVDNCYSCKBLQLOF-UHFFFAOYSA-N
MW293.37 g/mol
LogP1.55
Rot. Bonds9

About 2-[[(6-amino-4-ethylhexanoyl)amino]methyl]pyridine-4-carboxylic acid

2-[[(6-amino-4-ethylhexanoyl)amino]methyl]pyridine-4-carboxylic acid (PubChem CID 114324704) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is 2-[[(6-amino-4-ethylhexanoyl)amino]methyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[[(6-amino-4-ethylhexanoyl)amino]methyl]pyridine-4-carboxylic acid
PubChem CID114324704
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Name2-[[(6-amino-4-ethylhexanoyl)amino]methyl]pyridine-4-carboxylic acid
SMILESCCC(CCN)CCC(=O)NCc1cc(C(=O)O)ccn1
InChIInChI=1S/C15H23N3O3/c1-2-11(5-7-16)3-4-14(19)18-10-13-9-12(15(20)21)6-8-17-13/h6,8-9,11H,2-5,7,10,16H2,1H3,(H,18,19)(H,20,21)
InChIKeyVDNCYSCKBLQLOF-UHFFFAOYSA-N
XLogP1.55
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(4-amino-2-methylbutanoyl)amino]methyl]pyridine-4-carboxylic acid
CID 113277585
2-[(butan-2-ylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 113277661
2-[(pentan-2-ylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 113277665
2-[[(2-acetamidoacetyl)amino]methyl]pyridine-4-carboxylic acid
CID 113277490
2-[[[(2S)-2-aminohexanoyl]amino]methyl]pyridine-4-carboxylic acid
CID 107146210
6-amino-4-ethyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]hexanamide
CID 114127580
2-[(pentan-2-ylamino)methyl]pyridine-4-carboxylic acid
CID 107886544
2-[(methylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 84676605
4-(2-aminoethyl)-N-(1,2-oxazol-3-ylmethyl)heptanamide
CID 81170886
2-[[(2-amino-3-methoxypropanoyl)amino]methyl]pyridine-4-carboxylic acid
CID 113277599
2-[(2-methylsulfanylpropylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 113466776
2-[(1-ethoxypropan-2-ylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 114325257

Frequently Asked Questions

What is the IUPAC name of 2-[[(6-amino-4-ethylhexanoyl)amino]methyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[[(6-amino-4-ethylhexanoyl)amino]methyl]pyridine-4-carboxylic acid (CID 114324704) is 2-[[(6-amino-4-ethylhexanoyl)amino]methyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[[(6-amino-4-ethylhexanoyl)amino]methyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[[(6-amino-4-ethylhexanoyl)amino]methyl]pyridine-4-carboxylic acid is CCC(CCN)CCC(=O)NCc1cc(C(=O)O)ccn1.
What is the InChIKey of 2-[[(6-amino-4-ethylhexanoyl)amino]methyl]pyridine-4-carboxylic acid?
The InChIKey is VDNCYSCKBLQLOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-2-11(5-7-16)3-4-14(19)18-10-13-9-12(15(20)21)6-8-17-13/h6,8-9,11H,2-5,7,10,16H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 2-[[(6-amino-4-ethylhexanoyl)amino]methyl]pyridine-4-carboxylic acid?
2-[[(6-amino-4-ethylhexanoyl)amino]methyl]pyridine-4-carboxylic acid has a molecular weight of 293.37 g/mol, XLogP of 1.55, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(6-amino-4-ethylhexanoyl)amino]methyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 114324704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).