3-[[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methylamino]methyl]benzoic acid

C20H31N3O2 — CID 122031653

IUPAC3-[[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methylamino]methyl]benzoic acid
SMILESCN1CCC(CNCc2cccc(C(=O)O)c2)(N2CCCCC2)CC1
InChIInChI=1S/C20H31N3O2/c1-22-12-8-20(9-13-22,23-10-3-2-4-11-23)16-21-15-17-6-5-7-18(14-17)19(24)25/h5-7,14,21H,2-4,8-13,15-16H2,1H3,(H,24,25)
InChIKeyUBVCTBJIJLFUTN-UHFFFAOYSA-N
MW345.49 g/mol
LogP2.42
Rot. Bonds6

About 3-[[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methylamino]methyl]benzoic acid

3-[[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methylamino]methyl]benzoic acid (PubChem CID 122031653) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is 3-[[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methylamino]methyl]benzoic acid
PubChem CID122031653
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Name3-[[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methylamino]methyl]benzoic acid
SMILESCN1CCC(CNCc2cccc(C(=O)O)c2)(N2CCCCC2)CC1
InChIInChI=1S/C20H31N3O2/c1-22-12-8-20(9-13-22,23-10-3-2-4-11-23)16-21-15-17-6-5-7-18(14-17)19(24)25/h5-7,14,21H,2-4,8-13,15-16H2,1H3,(H,24,25)
InChIKeyUBVCTBJIJLFUTN-UHFFFAOYSA-N
XLogP2.42
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]benzamide;trihydrochloride
CID 119903541
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3-[[(1-hydroxy-4-methylcyclohexyl)methylamino]methyl]benzoic acid
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3-[[(1-methylcyclobutyl)amino]methyl]benzoic acid
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3-[[(2-hydroxy-1-methylcyclohexyl)methylamino]methyl]benzoic acid
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3-[[(1-thiophen-2-ylcyclohexyl)methylamino]methyl]benzoic acid
CID 122031530
3-[[[1-(4-fluorophenyl)cyclobutyl]methylamino]methyl]benzoic acid
CID 122030882
3-[[[1-(2-ethoxyethyl)cyclopentyl]methylamino]methyl]benzoic acid
CID 122031882
3-[[[2-(1-hydroxycyclopentyl)-2-methylpropyl]amino]methyl]benzoic acid
CID 122035198
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine
CID 111497521
3-[[[1-(4-chlorophenyl)cyclopentyl]methylamino]methyl]benzoic acid
CID 122030663
3-[[[1-(4-methylphenyl)sulfanylcyclopentyl]methylamino]methyl]benzoic acid
CID 122031754

Frequently Asked Questions

What is the IUPAC name of 3-[[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methylamino]methyl]benzoic acid?
The IUPAC name of 3-[[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methylamino]methyl]benzoic acid (CID 122031653) is 3-[[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methylamino]methyl]benzoic acid.
What is the SMILES notation for 3-[[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methylamino]methyl]benzoic acid?
The canonical SMILES for 3-[[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methylamino]methyl]benzoic acid is CN1CCC(CNCc2cccc(C(=O)O)c2)(N2CCCCC2)CC1.
What is the InChIKey of 3-[[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methylamino]methyl]benzoic acid?
The InChIKey is UBVCTBJIJLFUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-22-12-8-20(9-13-22,23-10-3-2-4-11-23)16-21-15-17-6-5-7-18(14-17)19(24)25/h5-7,14,21H,2-4,8-13,15-16H2,1H3,(H,24,25).
What are the key properties of 3-[[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methylamino]methyl]benzoic acid?
3-[[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methylamino]methyl]benzoic acid has a molecular weight of 345.49 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methylamino]methyl]benzoic acid is sourced from PubChem (CID 122031653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).