3-[[2-piperidin-1-ylethyl(propyl)amino]methyl]benzoic acid

C18H28N2O2 — CID 122034203

IUPAC3-[[2-piperidin-1-ylethyl(propyl)amino]methyl]benzoic acid
SMILESCCCN(CCN1CCCCC1)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C18H28N2O2/c1-2-9-20(13-12-19-10-4-3-5-11-19)15-16-7-6-8-17(14-16)18(21)22/h6-8,14H,2-5,9-13,15H2,1H3,(H,21,22)
InChIKeyLLQSWVXTNPPQCW-UHFFFAOYSA-N
MW304.43 g/mol
LogP3.08
Rot. Bonds8

About 3-[[2-piperidin-1-ylethyl(propyl)amino]methyl]benzoic acid

3-[[2-piperidin-1-ylethyl(propyl)amino]methyl]benzoic acid (PubChem CID 122034203) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is 3-[[2-piperidin-1-ylethyl(propyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[2-piperidin-1-ylethyl(propyl)amino]methyl]benzoic acid
PubChem CID122034203
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Name3-[[2-piperidin-1-ylethyl(propyl)amino]methyl]benzoic acid
SMILESCCCN(CCN1CCCCC1)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C18H28N2O2/c1-2-9-20(13-12-19-10-4-3-5-11-19)15-16-7-6-8-17(14-16)18(21)22/h6-8,14H,2-5,9-13,15H2,1H3,(H,21,22)
InChIKeyLLQSWVXTNPPQCW-UHFFFAOYSA-N
XLogP3.08
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[methyl(propyl)amino]methyl]benzoic acid
CID 43271448
N-benzyl-N-[(3-ethylphenyl)methyl]-2-piperidin-1-ylethanamine;ethane
CID 143170210
3-[(dipropylamino)methyl]benzamide
CID 82041313
3-[(dipropylamino)methyl]benzoyl chloride
CID 54263377
N-benzyl-N-[(3-ethylphenyl)methyl]-2-pyrrolidin-1-ylethanamine;ethane
CID 143170220
N-benzyl-N-[(3-ethylphenyl)methyl]-2-pyrrolidin-1-ylethanamine
CID 143169976
1-[3-[(dipropylamino)methyl]phenyl]-2-hydroxyethanone
CID 22569822
3-(azepan-1-ylmethyl)benzoic acid;hydrochloride
CID 138113123
3-[[benzyl(ethyl)amino]methyl]benzoic acid
CID 22685949
3-(pyrrolidin-1-ylmethyl)benzoic acid
CID 16775864
3-[[bis(3-methylbutyl)amino]methyl]benzoic acid
CID 107870320
1-[3-[[[(3S)-1-cyclopentylpiperidin-3-yl]methyl-(2-piperidin-1-ylethyl)amino]methyl]phenyl]ethanone
CID 28822180

Frequently Asked Questions

What is the IUPAC name of 3-[[2-piperidin-1-ylethyl(propyl)amino]methyl]benzoic acid?
The IUPAC name of 3-[[2-piperidin-1-ylethyl(propyl)amino]methyl]benzoic acid (CID 122034203) is 3-[[2-piperidin-1-ylethyl(propyl)amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[2-piperidin-1-ylethyl(propyl)amino]methyl]benzoic acid?
The canonical SMILES for 3-[[2-piperidin-1-ylethyl(propyl)amino]methyl]benzoic acid is CCCN(CCN1CCCCC1)Cc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[2-piperidin-1-ylethyl(propyl)amino]methyl]benzoic acid?
The InChIKey is LLQSWVXTNPPQCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-2-9-20(13-12-19-10-4-3-5-11-19)15-16-7-6-8-17(14-16)18(21)22/h6-8,14H,2-5,9-13,15H2,1H3,(H,21,22).
What are the key properties of 3-[[2-piperidin-1-ylethyl(propyl)amino]methyl]benzoic acid?
3-[[2-piperidin-1-ylethyl(propyl)amino]methyl]benzoic acid has a molecular weight of 304.43 g/mol, XLogP of 3.08, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-piperidin-1-ylethyl(propyl)amino]methyl]benzoic acid is sourced from PubChem (CID 122034203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).