2-[1-[[4-(dimethylamino)phenyl]methyl]piperidin-3-yl]acetic acid

C16H24N2O2 — CID 65059942

IUPAC2-[1-[[4-(dimethylamino)phenyl]methyl]piperidin-3-yl]acetic acid
SMILESCN(C)c1ccc(CN2CCCC(CC(=O)O)C2)cc1
InChIInChI=1S/C16H24N2O2/c1-17(2)15-7-5-13(6-8-15)11-18-9-3-4-14(12-18)10-16(19)20/h5-8,14H,3-4,9-12H2,1-2H3,(H,19,20)
InChIKeyFXTLJQUWPUFVBO-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.44
Rot. Bonds5

About 2-[1-[[4-(dimethylamino)phenyl]methyl]piperidin-3-yl]acetic acid

2-[1-[[4-(dimethylamino)phenyl]methyl]piperidin-3-yl]acetic acid (PubChem CID 65059942) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 2-[1-[[4-(dimethylamino)phenyl]methyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[4-(dimethylamino)phenyl]methyl]piperidin-3-yl]acetic acid
PubChem CID65059942
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name2-[1-[[4-(dimethylamino)phenyl]methyl]piperidin-3-yl]acetic acid
SMILESCN(C)c1ccc(CN2CCCC(CC(=O)O)C2)cc1
InChIInChI=1S/C16H24N2O2/c1-17(2)15-7-5-13(6-8-15)11-18-9-3-4-14(12-18)10-16(19)20/h5-8,14H,3-4,9-12H2,1-2H3,(H,19,20)
InChIKeyFXTLJQUWPUFVBO-UHFFFAOYSA-N
XLogP2.44
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-[(3R)-1-benzylpiperidin-3-yl]acetic acid
CID 86313785
4-[[(3R)-3-ethylpiperidin-1-yl]methyl]-N,N-dimethylaniline
CID 145119279
2-[1-[(4-methoxycarbonylphenyl)methyl]piperidin-3-yl]acetic acid
CID 65060247
(3R)-1-[[4-(dimethylamino)phenyl]methyl]piperidine-3-carboxamide
CID 26458213
2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]acetic acid
CID 65059851
2-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]acetic acid
CID 62689773
1-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]piperidin-3-ol
CID 165424779
(3R)-1-[[4-(dimethylamino)phenyl]methyl]pyrrolidin-3-amine
CID 94339766
1-[[4-(dimethylamino)phenyl]methyl]azetidine-3-carboxylic acid
CID 65072336
(3R)-1-[[4-(dimethylamino)phenyl]methyl]pyrrolidin-3-ol
CID 103881907
2-[1-[(4-chloro-2-methylphenyl)methyl]piperidin-3-yl]acetic acid
CID 114075996
2-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]acetic acid
CID 65060111

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-(dimethylamino)phenyl]methyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[[4-(dimethylamino)phenyl]methyl]piperidin-3-yl]acetic acid (CID 65059942) is 2-[1-[[4-(dimethylamino)phenyl]methyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[[4-(dimethylamino)phenyl]methyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[[4-(dimethylamino)phenyl]methyl]piperidin-3-yl]acetic acid is CN(C)c1ccc(CN2CCCC(CC(=O)O)C2)cc1.
What is the InChIKey of 2-[1-[[4-(dimethylamino)phenyl]methyl]piperidin-3-yl]acetic acid?
The InChIKey is FXTLJQUWPUFVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-17(2)15-7-5-13(6-8-15)11-18-9-3-4-14(12-18)10-16(19)20/h5-8,14H,3-4,9-12H2,1-2H3,(H,19,20).
What are the key properties of 2-[1-[[4-(dimethylamino)phenyl]methyl]piperidin-3-yl]acetic acid?
2-[1-[[4-(dimethylamino)phenyl]methyl]piperidin-3-yl]acetic acid has a molecular weight of 276.38 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-(dimethylamino)phenyl]methyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 65059942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).