3-[4-[(dimethylamino)methyl]piperidin-1-yl]-3-phenylpropanoic acid

C17H26N2O2 — CID 63067293

IUPAC3-[4-[(dimethylamino)methyl]piperidin-1-yl]-3-phenylpropanoic acid
SMILESCN(C)CC1CCN(C(CC(=O)O)c2ccccc2)CC1
InChIInChI=1S/C17H26N2O2/c1-18(2)13-14-8-10-19(11-9-14)16(12-17(20)21)15-6-4-3-5-7-15/h3-7,14,16H,8-13H2,1-2H3,(H,20,21)
InChIKeySOJJQZQXIKPRJV-UHFFFAOYSA-N
MW290.41 g/mol
LogP2.48
Rot. Bonds6

About 3-[4-[(dimethylamino)methyl]piperidin-1-yl]-3-phenylpropanoic acid

3-[4-[(dimethylamino)methyl]piperidin-1-yl]-3-phenylpropanoic acid (PubChem CID 63067293) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 3-[4-[(dimethylamino)methyl]piperidin-1-yl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[4-[(dimethylamino)methyl]piperidin-1-yl]-3-phenylpropanoic acid
PubChem CID63067293
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name3-[4-[(dimethylamino)methyl]piperidin-1-yl]-3-phenylpropanoic acid
SMILESCN(C)CC1CCN(C(CC(=O)O)c2ccccc2)CC1
InChIInChI=1S/C17H26N2O2/c1-18(2)13-14-8-10-19(11-9-14)16(12-17(20)21)15-6-4-3-5-7-15/h3-7,14,16H,8-13H2,1-2H3,(H,20,21)
InChIKeySOJJQZQXIKPRJV-UHFFFAOYSA-N
XLogP2.48
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-methylpyrrolidin-1-yl)-3-phenylpropanoic acid
CID 63068810
3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-phenylpropanoic acid
CID 63066913
3-phenyl-3-(3-propylazetidin-1-yl)propanoic acid
CID 79687883
3-(4,4-diethylpiperidin-1-yl)-3-phenylpropanoic acid
CID 63161254
2-[2-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]phenyl]acetic acid
CID 115462730
3-[4-(dimethylamino)phenyl]-3-pyrrolidin-1-ylpropanoic acid
CID 82133328
3-[4-[(dimethylamino)methyl]piperidin-1-yl]-1-phenylpropan-1-ol
CID 62612776
2-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-(2-ethylphenyl)ethanamine
CID 62414478
1-(1-phenylbutyl)piperidine-4-carboxylic acid
CID 65056613
(3S)-3-[(dimethylamino)methyl]-N-[(1S)-3-methyl-1-phenylbutyl]pyrrolidine-1-carboxamide
CID 99625620
1-[4-[(dimethylamino)methyl]piperidin-1-yl]-3-phenyl-2-sulfanylpropan-1-one
CID 107026032
3-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-methyl-1-phenylpropan-1-ol
CID 62617802

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(dimethylamino)methyl]piperidin-1-yl]-3-phenylpropanoic acid?
The IUPAC name of 3-[4-[(dimethylamino)methyl]piperidin-1-yl]-3-phenylpropanoic acid (CID 63067293) is 3-[4-[(dimethylamino)methyl]piperidin-1-yl]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[4-[(dimethylamino)methyl]piperidin-1-yl]-3-phenylpropanoic acid?
The canonical SMILES for 3-[4-[(dimethylamino)methyl]piperidin-1-yl]-3-phenylpropanoic acid is CN(C)CC1CCN(C(CC(=O)O)c2ccccc2)CC1.
What is the InChIKey of 3-[4-[(dimethylamino)methyl]piperidin-1-yl]-3-phenylpropanoic acid?
The InChIKey is SOJJQZQXIKPRJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-18(2)13-14-8-10-19(11-9-14)16(12-17(20)21)15-6-4-3-5-7-15/h3-7,14,16H,8-13H2,1-2H3,(H,20,21).
What are the key properties of 3-[4-[(dimethylamino)methyl]piperidin-1-yl]-3-phenylpropanoic acid?
3-[4-[(dimethylamino)methyl]piperidin-1-yl]-3-phenylpropanoic acid has a molecular weight of 290.41 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(dimethylamino)methyl]piperidin-1-yl]-3-phenylpropanoic acid is sourced from PubChem (CID 63067293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).