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

C17H26N2O2 — CID 105345835

IUPAC2-[4-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]phenyl]acetic acid
SMILESCN(C)CC1CCN(Cc2ccc(CC(=O)O)cc2)CC1
InChIInChI=1S/C17H26N2O2/c1-18(2)12-16-7-9-19(10-8-16)13-15-5-3-14(4-6-15)11-17(20)21/h3-6,16H,7-13H2,1-2H3,(H,20,21)
InChIKeyREXCHFMMDTWHKI-UHFFFAOYSA-N
MW290.41 g/mol
LogP2.09
Rot. Bonds6

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

2-[4-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]phenyl]acetic acid (PubChem CID 105345835) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 2-[4-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]phenyl]acetic acid
PubChem CID105345835
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name2-[4-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]phenyl]acetic acid
SMILESCN(C)CC1CCN(Cc2ccc(CC(=O)O)cc2)CC1
InChIInChI=1S/C17H26N2O2/c1-18(2)12-16-7-9-19(10-8-16)13-15-5-3-14(4-6-15)11-17(20)21/h3-6,16H,7-13H2,1-2H3,(H,20,21)
InChIKeyREXCHFMMDTWHKI-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-[2-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]phenyl]acetic acid
CID 115462730
1-[1-[[4-(aminomethyl)phenyl]methyl]piperidin-4-yl]-N,N-dimethylmethanamine
CID 54986245
2-[4-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]acetic acid
CID 105346064
4-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]-3-methylbenzoic acid
CID 114485446
2-[4-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]phenyl]acetic acid
CID 105346215
2-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]acetic acid
CID 105345632
N-[2-(1-benzylpiperidin-4-yl)ethyl]-N-methyl-2-phenylacetamide
CID 11163946
3-[1-[(4-ethylphenyl)methyl]piperidin-4-yl]propanoic acid
CID 62216848
2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-methylamino]acetic acid
CID 82548263
1-[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-4-yl]-N,N-dimethylmethanamine
CID 54986177
2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]acetic acid
CID 105345699
2-[1-[(4-bromophenyl)methyl]piperidin-4-yl]acetic acid
CID 79606346

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]phenyl]acetic acid (CID 105345835) is 2-[4-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]phenyl]acetic acid is CN(C)CC1CCN(Cc2ccc(CC(=O)O)cc2)CC1.
What is the InChIKey of 2-[4-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]phenyl]acetic acid?
The InChIKey is REXCHFMMDTWHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-18(2)12-16-7-9-19(10-8-16)13-15-5-3-14(4-6-15)11-17(20)21/h3-6,16H,7-13H2,1-2H3,(H,20,21).
What are the key properties of 2-[4-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]phenyl]acetic acid?
2-[4-[[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-[4-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]phenyl]acetic acid is sourced from PubChem (CID 105345835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).