2-[[[1-(thiophen-2-ylmethyl)piperidin-3-yl]amino]methyl]benzoic acid

C18H22N2O2S — CID 131904569

IUPAC2-[[[1-(thiophen-2-ylmethyl)piperidin-3-yl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccccc1CNC1CCCN(Cc2cccs2)C1
InChIInChI=1S/C18H22N2O2S/c21-18(22)17-8-2-1-5-14(17)11-19-15-6-3-9-20(12-15)13-16-7-4-10-23-16/h1-2,4-5,7-8,10,15,19H,3,6,9,11-13H2,(H,21,22)
InChIKeyGVEGELKFPFEHMW-UHFFFAOYSA-N
MW330.45 g/mol
LogP3.20
Rot. Bonds6

About 2-[[[1-(thiophen-2-ylmethyl)piperidin-3-yl]amino]methyl]benzoic acid

2-[[[1-(thiophen-2-ylmethyl)piperidin-3-yl]amino]methyl]benzoic acid (PubChem CID 131904569) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is 2-[[[1-(thiophen-2-ylmethyl)piperidin-3-yl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[[1-(thiophen-2-ylmethyl)piperidin-3-yl]amino]methyl]benzoic acid
PubChem CID131904569
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC Name2-[[[1-(thiophen-2-ylmethyl)piperidin-3-yl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccccc1CNC1CCCN(Cc2cccs2)C1
InChIInChI=1S/C18H22N2O2S/c21-18(22)17-8-2-1-5-14(17)11-19-15-6-3-9-20(12-15)13-16-7-4-10-23-16/h1-2,4-5,7-8,10,15,19H,3,6,9,11-13H2,(H,21,22)
InChIKeyGVEGELKFPFEHMW-UHFFFAOYSA-N
XLogP3.20
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-N-(thiophen-2-ylmethyl)piperidin-3-amine
CID 43327642
2-[(cyclohexylamino)methyl]benzoic acid
CID 17156908
N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]azepane-1-sulfonamide
CID 131895476
2-[(cyclohexylamino)methyl]benzoic acid;hydrochloride
CID 17156907
5-oxo-5-phenyl-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]pentanamide
CID 131905750
N-[2-[[[1-(thiophen-2-ylmethyl)piperidin-3-yl]amino]methyl]quinolin-6-yl]acetamide
CID 131897594
5-acetyl-N-[(3R)-1-(thiophen-2-ylmethyl)piperidin-3-yl]thiophene-3-carboxamide
CID 97438421
2-[[[3,5-bis[(2-carboxyphenyl)methylamino]cyclohexyl]amino]methyl]benzoic acid
CID 102081252
4-oxo-N-[(3R)-1-(thiophen-2-ylmethyl)piperidin-3-yl]-3H-quinazoline-2-carboxamide
CID 137225427
2-[[(3S)-1-benzylpiperidin-3-yl]amino]acetic acid
CID 66564975
4-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]sulfamoyl]benzamide
CID 131920401
3-[[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methylamino]methyl]benzoic acid
CID 122030782

Frequently Asked Questions

What is the IUPAC name of 2-[[[1-(thiophen-2-ylmethyl)piperidin-3-yl]amino]methyl]benzoic acid?
The IUPAC name of 2-[[[1-(thiophen-2-ylmethyl)piperidin-3-yl]amino]methyl]benzoic acid (CID 131904569) is 2-[[[1-(thiophen-2-ylmethyl)piperidin-3-yl]amino]methyl]benzoic acid.
What is the SMILES notation for 2-[[[1-(thiophen-2-ylmethyl)piperidin-3-yl]amino]methyl]benzoic acid?
The canonical SMILES for 2-[[[1-(thiophen-2-ylmethyl)piperidin-3-yl]amino]methyl]benzoic acid is O=C(O)c1ccccc1CNC1CCCN(Cc2cccs2)C1.
What is the InChIKey of 2-[[[1-(thiophen-2-ylmethyl)piperidin-3-yl]amino]methyl]benzoic acid?
The InChIKey is GVEGELKFPFEHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2S/c21-18(22)17-8-2-1-5-14(17)11-19-15-6-3-9-20(12-15)13-16-7-4-10-23-16/h1-2,4-5,7-8,10,15,19H,3,6,9,11-13H2,(H,21,22).
What are the key properties of 2-[[[1-(thiophen-2-ylmethyl)piperidin-3-yl]amino]methyl]benzoic acid?
2-[[[1-(thiophen-2-ylmethyl)piperidin-3-yl]amino]methyl]benzoic acid has a molecular weight of 330.45 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[1-(thiophen-2-ylmethyl)piperidin-3-yl]amino]methyl]benzoic acid is sourced from PubChem (CID 131904569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).