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

C19H24N2O2S — CID 122030782

IUPAC3-[[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methylamino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNCC2CCCN(Cc3cccs3)C2)c1
InChIInChI=1S/C19H24N2O2S/c22-19(23)17-6-1-4-15(10-17)11-20-12-16-5-2-8-21(13-16)14-18-7-3-9-24-18/h1,3-4,6-7,9-10,16,20H,2,5,8,11-14H2,(H,22,23)
InChIKeyXTVYFDAPCYDJDU-UHFFFAOYSA-N
MW344.48 g/mol
LogP3.45
Rot. Bonds7

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

3-[[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methylamino]methyl]benzoic acid (PubChem CID 122030782) has the molecular formula C19H24N2O2S and a molecular weight of 344.48 g/mol. Its IUPAC name is 3-[[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methylamino]methyl]benzoic acid
PubChem CID122030782
Molecular FormulaC19H24N2O2S
Molecular Weight344.48 g/mol
Exact Mass344.16
IUPAC Name3-[[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methylamino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNCC2CCCN(Cc3cccs3)C2)c1
InChIInChI=1S/C19H24N2O2S/c22-19(23)17-6-1-4-15(10-17)11-20-12-16-5-2-8-21(13-16)14-18-7-3-9-24-18/h1,3-4,6-7,9-10,16,20H,2,5,8,11-14H2,(H,22,23)
InChIKeyXTVYFDAPCYDJDU-UHFFFAOYSA-N
XLogP3.45
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]piperidine-3-carboxamide
CID 49214275
N-[[(3S)-1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]cyclopentanecarboxamide
CID 94819121
N-methyl-N-[2-oxo-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methylamino]ethyl]benzamide
CID 49214789
1-(2-hydroxyethyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]urea
CID 49280156
1-amino-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]cyclopropane-1-carboxamide;dihydrochloride
CID 119865348
N-[[1-[(3-acetylphenyl)methyl]piperidin-3-yl]methyl]thiophene-2-carboxamide
CID 45228883
1-(1-ethylpiperidin-3-yl)-N-(thiophen-2-ylmethyl)methanamine;hydrochloride
CID 115597499
4-oxo-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]chromene-2-carboxamide
CID 49215023
1-methyl-2-oxo-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]pyridine-4-carboxamide
CID 49214790
(2S)-2-methyl-N-[[(3S)-1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]pentanamide
CID 95318380
3-(4-fluorophenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]propanamide
CID 49215262
N,N-dimethyl-4-[[[N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]carbamimidoyl]amino]methyl]benzamide
CID 111874683

Frequently Asked Questions

What is the IUPAC name of 3-[[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methylamino]methyl]benzoic acid?
The IUPAC name of 3-[[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methylamino]methyl]benzoic acid (CID 122030782) is 3-[[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methylamino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methylamino]methyl]benzoic acid?
The canonical SMILES for 3-[[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methylamino]methyl]benzoic acid is O=C(O)c1cccc(CNCC2CCCN(Cc3cccs3)C2)c1.
What is the InChIKey of 3-[[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methylamino]methyl]benzoic acid?
The InChIKey is XTVYFDAPCYDJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O2S/c22-19(23)17-6-1-4-15(10-17)11-20-12-16-5-2-8-21(13-16)14-18-7-3-9-24-18/h1,3-4,6-7,9-10,16,20H,2,5,8,11-14H2,(H,22,23).
What are the key properties of 3-[[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methylamino]methyl]benzoic acid?
3-[[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methylamino]methyl]benzoic acid has a molecular weight of 344.48 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methylamino]methyl]benzoic acid is sourced from PubChem (CID 122030782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).