2-[2-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]phenyl]acetic acid

C17H26N2O2 — CID 115462730

IUPAC2-[2-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]phenyl]acetic acid
SMILESCN(C)CC1CCN(Cc2ccccc2CC(=O)O)CC1
InChIInChI=1S/C17H26N2O2/c1-18(2)12-14-7-9-19(10-8-14)13-16-6-4-3-5-15(16)11-17(20)21/h3-6,14H,7-13H2,1-2H3,(H,20,21)
InChIKeyUMHRXSXMPWTOMO-UHFFFAOYSA-N
MW290.41 g/mol
LogP2.09
Rot. Bonds6

About 2-[2-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]phenyl]acetic acid

2-[2-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]phenyl]acetic acid (PubChem CID 115462730) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 2-[2-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]phenyl]acetic acid
PubChem CID115462730
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name2-[2-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]phenyl]acetic acid
SMILESCN(C)CC1CCN(Cc2ccccc2CC(=O)O)CC1
InChIInChI=1S/C17H26N2O2/c1-18(2)12-14-7-9-19(10-8-14)13-16-6-4-3-5-15(16)11-17(20)21/h3-6,14H,7-13H2,1-2H3,(H,20,21)
InChIKeyUMHRXSXMPWTOMO-UHFFFAOYSA-N
XLogP2.09
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 ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]phenyl]acetic acid
CID 105345835
4-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]-3-methylbenzoic acid
CID 114485446
2-[2-(pyrrolidin-1-ylmethyl)phenyl]acetic acid
CID 59166357
2-[2-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]acetic acid
CID 113314657
4-bromo-2-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]phenol
CID 82981617
3-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]-2-fluoroaniline
CID 107347330
2-[2-[[(1-ethylpyrrolidin-3-yl)methylamino]methyl]phenyl]acetic acid
CID 115461655
3-[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]propanoic acid
CID 65062691
1-[1-[[2-(aminomethyl)-3-pyridinyl]methyl]piperidin-4-yl]-N,N-dimethylmethanamine
CID 62893815
2-[2-[[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methyl]phenyl]acetic acid
CID 113314722
3-[4-[(dimethylamino)methyl]piperidin-1-yl]-3-phenylpropanoic acid
CID 63067293
2-[1-[(2-cyclopropylphenyl)methyl]piperidin-4-yl]acetic acid
CID 79983220

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]phenyl]acetic acid?
The IUPAC name of 2-[2-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]phenyl]acetic acid (CID 115462730) is 2-[2-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]phenyl]acetic acid is CN(C)CC1CCN(Cc2ccccc2CC(=O)O)CC1.
What is the InChIKey of 2-[2-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]phenyl]acetic acid?
The InChIKey is UMHRXSXMPWTOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-18(2)12-14-7-9-19(10-8-14)13-16-6-4-3-5-15(16)11-17(20)21/h3-6,14H,7-13H2,1-2H3,(H,20,21).
What are the key properties of 2-[2-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]phenyl]acetic acid?
2-[2-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]phenyl]acetic acid has a molecular weight of 290.41 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]phenyl]acetic acid is sourced from PubChem (CID 115462730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).