4-[[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]methyl]benzoic acid

C19H24N2O3 — CID 122030017

IUPAC4-[[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNCC(c2ccco2)N2CCCCC2)cc1
InChIInChI=1S/C19H24N2O3/c22-19(23)16-8-6-15(7-9-16)13-20-14-17(18-5-4-12-24-18)21-10-2-1-3-11-21/h4-9,12,17,20H,1-3,10-11,13-14H2,(H,22,23)
InChIKeyAZBGKOUJEADRRH-UHFFFAOYSA-N
MW328.41 g/mol
LogP3.29
Rot. Bonds7

About 4-[[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]methyl]benzoic acid

4-[[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]methyl]benzoic acid (PubChem CID 122030017) has the molecular formula C19H24N2O3 and a molecular weight of 328.41 g/mol. Its IUPAC name is 4-[[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]methyl]benzoic acid
PubChem CID122030017
Molecular FormulaC19H24N2O3
Molecular Weight328.41 g/mol
Exact Mass328.18
IUPAC Name4-[[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNCC(c2ccco2)N2CCCCC2)cc1
InChIInChI=1S/C19H24N2O3/c22-19(23)16-8-6-15(7-9-16)13-20-14-17(18-5-4-12-24-18)21-10-2-1-3-11-21/h4-9,12,17,20H,1-3,10-11,13-14H2,(H,22,23)
InChIKeyAZBGKOUJEADRRH-UHFFFAOYSA-N
XLogP3.29
TPSA65.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]amino]methyl]phenol
CID 43181226
N-[(4-chlorophenyl)methyl]-2-(furan-2-yl)-2-pyrrolidin-1-ylethanamine
CID 43081423
2-(furan-2-yl)-N-[(4-methylphenyl)methyl]-2-pyrrolidin-1-ylethanamine
CID 43181232
N-[(4-ethoxyphenyl)methyl]-2-(furan-2-yl)-2-pyrrolidin-1-ylethanamine
CID 78805253
1-benzyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]urea
CID 24664373
2-(furan-2-yl)-2-pyrrolidin-1-yl-N-(thiophen-3-ylmethyl)ethanamine
CID 43181246
2-(azepan-1-yl)-N-ethyl-2-(furan-2-yl)ethanamine
CID 22692497
methyl 4-[[[N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate
CID 111162267
4-[[[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]amino]methyl]benzoic acid
CID 122030279
1-[(4-chlorophenyl)methyl]-3-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]urea
CID 36872492
N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylpropan-1-amine
CID 83380875
N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]benzamide;hydrochloride
CID 52985069

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]methyl]benzoic acid (CID 122030017) is 4-[[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]methyl]benzoic acid is O=C(O)c1ccc(CNCC(c2ccco2)N2CCCCC2)cc1.
What is the InChIKey of 4-[[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]methyl]benzoic acid?
The InChIKey is AZBGKOUJEADRRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O3/c22-19(23)16-8-6-15(7-9-16)13-20-14-17(18-5-4-12-24-18)21-10-2-1-3-11-21/h4-9,12,17,20H,1-3,10-11,13-14H2,(H,22,23).
What are the key properties of 4-[[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]methyl]benzoic acid?
4-[[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]methyl]benzoic acid has a molecular weight of 328.41 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]methyl]benzoic acid is sourced from PubChem (CID 122030017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).