4-[[butan-2-yl(pyridin-3-ylmethyl)amino]methyl]benzoic acid

C18H22N2O2 — CID 46988991

IUPAC4-[[butan-2-yl(pyridin-3-ylmethyl)amino]methyl]benzoic acid
SMILESCCC(C)N(Cc1ccc(C(=O)O)cc1)Cc1cccnc1
InChIInChI=1S/C18H22N2O2/c1-3-14(2)20(13-16-5-4-10-19-11-16)12-15-6-8-17(9-7-15)18(21)22/h4-11,14H,3,12-13H2,1-2H3,(H,21,22)
InChIKeyHEDBNLIREWGWCP-UHFFFAOYSA-N
MW298.39 g/mol
LogP3.58
Rot. Bonds7

About 4-[[butan-2-yl(pyridin-3-ylmethyl)amino]methyl]benzoic acid

4-[[butan-2-yl(pyridin-3-ylmethyl)amino]methyl]benzoic acid (PubChem CID 46988991) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is 4-[[butan-2-yl(pyridin-3-ylmethyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[butan-2-yl(pyridin-3-ylmethyl)amino]methyl]benzoic acid
PubChem CID46988991
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Name4-[[butan-2-yl(pyridin-3-ylmethyl)amino]methyl]benzoic acid
SMILESCCC(C)N(Cc1ccc(C(=O)O)cc1)Cc1cccnc1
InChIInChI=1S/C18H22N2O2/c1-3-14(2)20(13-16-5-4-10-19-11-16)12-15-6-8-17(9-7-15)18(21)22/h4-11,14H,3,12-13H2,1-2H3,(H,21,22)
InChIKeyHEDBNLIREWGWCP-UHFFFAOYSA-N
XLogP3.58
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[methyl(pyridin-3-ylmethyl)amino]benzoic acid
CID 43563540
N-(pyridin-3-ylmethyl)-N-(thiophen-3-ylmethyl)butan-2-amine
CID 50980902
4-[[butan-2-yl(3-phenylprop-2-ynyl)amino]methyl]benzoic acid
CID 46985046
2-[methyl(pyridin-3-ylmethyl)carbamoyl]butanoic acid
CID 115186030
4-[[[(2S,3S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylpentyl]-(pyridin-3-ylmethyl)amino]methyl]benzoic acid;hydrochloride
CID 139608945
4-[[ethyl(pentan-3-yl)amino]methyl]benzoic acid
CID 122034478
4-[2-[methyl(pyridin-3-ylmethyl)amino]ethoxy]benzoic acid
CID 43563550
4-[[2-[(4-chlorophenyl)sulfonylamino]propyl-(pyridin-3-ylmethyl)amino]methyl]benzoic acid
CID 139608893
ethane;4-ethylbenzoic acid;pyridine
CID 90933398
N-butan-2-yl-5-methyl-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
CID 50980220
2-[pentan-3-yl(pyridin-3-ylmethyl)amino]ethanol
CID 62013906
N-[4-[(4-ethylphenyl)methyl-(pyridin-3-ylmethyl)amino]-4-oxobutan-2-yl]benzamide
CID 47785477

Frequently Asked Questions

What is the IUPAC name of 4-[[butan-2-yl(pyridin-3-ylmethyl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[butan-2-yl(pyridin-3-ylmethyl)amino]methyl]benzoic acid (CID 46988991) is 4-[[butan-2-yl(pyridin-3-ylmethyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[butan-2-yl(pyridin-3-ylmethyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[butan-2-yl(pyridin-3-ylmethyl)amino]methyl]benzoic acid is CCC(C)N(Cc1ccc(C(=O)O)cc1)Cc1cccnc1.
What is the InChIKey of 4-[[butan-2-yl(pyridin-3-ylmethyl)amino]methyl]benzoic acid?
The InChIKey is HEDBNLIREWGWCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-3-14(2)20(13-16-5-4-10-19-11-16)12-15-6-8-17(9-7-15)18(21)22/h4-11,14H,3,12-13H2,1-2H3,(H,21,22).
What are the key properties of 4-[[butan-2-yl(pyridin-3-ylmethyl)amino]methyl]benzoic acid?
4-[[butan-2-yl(pyridin-3-ylmethyl)amino]methyl]benzoic acid has a molecular weight of 298.39 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[butan-2-yl(pyridin-3-ylmethyl)amino]methyl]benzoic acid is sourced from PubChem (CID 46988991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).