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

C17H26N2O3 — CID 20985865

IUPAC4-[3-[methyl-(1-methylpiperidin-4-yl)amino]propoxy]benzoic acid
SMILESCN1CCC(N(C)CCCOc2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C17H26N2O3/c1-18-11-8-15(9-12-18)19(2)10-3-13-22-16-6-4-14(5-7-16)17(20)21/h4-7,15H,3,8-13H2,1-2H3,(H,20,21)
InChIKeyCFQJONUKQZRMNW-UHFFFAOYSA-N
MW306.41 g/mol
LogP2.18
Rot. Bonds7

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

4-[3-[methyl-(1-methylpiperidin-4-yl)amino]propoxy]benzoic acid (PubChem CID 20985865) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is 4-[3-[methyl-(1-methylpiperidin-4-yl)amino]propoxy]benzoic acid.

Molecular Properties

Compound Name4-[3-[methyl-(1-methylpiperidin-4-yl)amino]propoxy]benzoic acid
PubChem CID20985865
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Name4-[3-[methyl-(1-methylpiperidin-4-yl)amino]propoxy]benzoic acid
SMILESCN1CCC(N(C)CCCOc2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C17H26N2O3/c1-18-11-8-15(9-12-18)19(2)10-3-13-22-16-6-4-14(5-7-16)17(20)21/h4-7,15H,3,8-13H2,1-2H3,(H,20,21)
InChIKeyCFQJONUKQZRMNW-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

4-[3-[cyclohexyl(methyl)amino]propoxy]benzoic acid
CID 22681784
4-[2-[methyl(oxan-4-yl)amino]ethoxy]benzoic acid
CID 43611392
2-[3-[methyl-(1-methylpiperidin-4-yl)amino]propoxy]benzoic acid
CID 22683833
4-[3-[methyl(propyl)amino]propoxy]benzoic acid
CID 63069119
N,1-dimethyl-N-[2-(4-methylphenoxy)ethyl]piperidin-4-amine;ethane
CID 144962995
4-[3-[benzyl(methyl)amino]propoxy]benzoic acid
CID 20991269
4-[2-[cyclopentylmethyl(methyl)amino]ethoxy]benzoic acid
CID 63630897
4-[2-[butyl(cyclopropyl)amino]ethoxy]benzoic acid
CID 61441620
4-[3-[methyl(2-methylsulfonylethyl)amino]propoxy]benzoic acid
CID 79844172
N-(3-methoxypropyl)-N,1-dimethylpiperidin-4-amine
CID 166948035
1-(4-bromophenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]butan-1-one
CID 43229281
N-[2-[4-(2-aminoethyl)phenoxy]ethyl]-N,1-dimethylpiperidin-4-amine
CID 43253521

Frequently Asked Questions

What is the IUPAC name of 4-[3-[methyl-(1-methylpiperidin-4-yl)amino]propoxy]benzoic acid?
The IUPAC name of 4-[3-[methyl-(1-methylpiperidin-4-yl)amino]propoxy]benzoic acid (CID 20985865) is 4-[3-[methyl-(1-methylpiperidin-4-yl)amino]propoxy]benzoic acid.
What is the SMILES notation for 4-[3-[methyl-(1-methylpiperidin-4-yl)amino]propoxy]benzoic acid?
The canonical SMILES for 4-[3-[methyl-(1-methylpiperidin-4-yl)amino]propoxy]benzoic acid is CN1CCC(N(C)CCCOc2ccc(C(=O)O)cc2)CC1.
What is the InChIKey of 4-[3-[methyl-(1-methylpiperidin-4-yl)amino]propoxy]benzoic acid?
The InChIKey is CFQJONUKQZRMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-18-11-8-15(9-12-18)19(2)10-3-13-22-16-6-4-14(5-7-16)17(20)21/h4-7,15H,3,8-13H2,1-2H3,(H,20,21).
What are the key properties of 4-[3-[methyl-(1-methylpiperidin-4-yl)amino]propoxy]benzoic acid?
4-[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 4-[3-[methyl-(1-methylpiperidin-4-yl)amino]propoxy]benzoic acid is sourced from PubChem (CID 20985865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).