2-[3-[methyl-(1-methylpiperidin-4-yl)amino]propoxy]benzoic acid

C17H26N2O3 — CID 22683833

IUPAC2-[3-[methyl-(1-methylpiperidin-4-yl)amino]propoxy]benzoic acid
SMILESCN1CCC(N(C)CCCOc2ccccc2C(=O)O)CC1
InChIInChI=1S/C17H26N2O3/c1-18-11-8-14(9-12-18)19(2)10-5-13-22-16-7-4-3-6-15(16)17(20)21/h3-4,6-7,14H,5,8-13H2,1-2H3,(H,20,21)
InChIKeyGNZOMCXVVNEVOE-UHFFFAOYSA-N
MW306.41 g/mol
LogP2.18
Rot. Bonds7

About 2-[3-[methyl-(1-methylpiperidin-4-yl)amino]propoxy]benzoic acid

2-[3-[methyl-(1-methylpiperidin-4-yl)amino]propoxy]benzoic acid (PubChem CID 22683833) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is 2-[3-[methyl-(1-methylpiperidin-4-yl)amino]propoxy]benzoic acid.

Molecular Properties

Compound Name2-[3-[methyl-(1-methylpiperidin-4-yl)amino]propoxy]benzoic acid
PubChem CID22683833
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Name2-[3-[methyl-(1-methylpiperidin-4-yl)amino]propoxy]benzoic acid
SMILESCN1CCC(N(C)CCCOc2ccccc2C(=O)O)CC1
InChIInChI=1S/C17H26N2O3/c1-18-11-8-14(9-12-18)19(2)10-5-13-22-16-7-4-3-6-15(16)17(20)21/h3-4,6-7,14H,5,8-13H2,1-2H3,(H,20,21)
InChIKeyGNZOMCXVVNEVOE-UHFFFAOYSA-N
XLogP2.18
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[3-[3-(dimethylamino)propyl-methylamino]propoxy]benzoic acid
CID 63726897
2-[2-[(1,1-dioxothiolan-3-yl)-methylamino]ethoxy]benzoic acid
CID 20993517
4-[3-[methyl-(1-methylpiperidin-4-yl)amino]propoxy]benzoic acid
CID 20985865
2-[3-(2,6-dimethylpiperidin-1-yl)propoxy]benzoic acid
CID 22682087
1-[2-[2-[methyl-(1-methylpiperidin-3-yl)amino]ethoxy]phenyl]ethanone
CID 62547332
N-[2-(2-chlorophenoxy)ethyl]-N,1-dimethylpiperidin-4-amine;ethane
CID 144963079
2-(1-methylpiperidin-4-yl)oxybenzoic acid
CID 39203185
2-[2-[methyl-[(2-methylcyclopropyl)methyl]amino]ethoxy]benzoic acid
CID 63866226
2-[2-[cyclopropyl(2-hydroxyethyl)amino]ethoxy]benzoic acid
CID 54994962
1-[2-[2-[cycloheptyl(methyl)amino]ethoxy]phenyl]ethanone
CID 43233074
2-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]benzoic acid
CID 43532589
N-[5-[methyl-(1-methylpiperidin-4-yl)amino]pentyl]benzamide
CID 110442921

Frequently Asked Questions

What is the IUPAC name of 2-[3-[methyl-(1-methylpiperidin-4-yl)amino]propoxy]benzoic acid?
The IUPAC name of 2-[3-[methyl-(1-methylpiperidin-4-yl)amino]propoxy]benzoic acid (CID 22683833) is 2-[3-[methyl-(1-methylpiperidin-4-yl)amino]propoxy]benzoic acid.
What is the SMILES notation for 2-[3-[methyl-(1-methylpiperidin-4-yl)amino]propoxy]benzoic acid?
The canonical SMILES for 2-[3-[methyl-(1-methylpiperidin-4-yl)amino]propoxy]benzoic acid is CN1CCC(N(C)CCCOc2ccccc2C(=O)O)CC1.
What is the InChIKey of 2-[3-[methyl-(1-methylpiperidin-4-yl)amino]propoxy]benzoic acid?
The InChIKey is GNZOMCXVVNEVOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-18-11-8-14(9-12-18)19(2)10-5-13-22-16-7-4-3-6-15(16)17(20)21/h3-4,6-7,14H,5,8-13H2,1-2H3,(H,20,21).
What are the key properties of 2-[3-[methyl-(1-methylpiperidin-4-yl)amino]propoxy]benzoic acid?
2-[3-[methyl-(1-methylpiperidin-4-yl)amino]propoxy]benzoic acid has a molecular weight of 306.41 g/mol, XLogP of 2.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[methyl-(1-methylpiperidin-4-yl)amino]propoxy]benzoic acid is sourced from PubChem (CID 22683833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).