3-[[1-methyl-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-4-yl]methyl]benzoic acid

C24H30N2O2 — CID 122691433

IUPAC3-[[1-methyl-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-4-yl]methyl]benzoic acid
SMILESCN1CCC(CN[C@@H]2CC2c2ccccc2)(Cc2cccc(C(=O)O)c2)CC1
InChIInChI=1S/C24H30N2O2/c1-26-12-10-24(11-13-26,16-18-6-5-9-20(14-18)23(27)28)17-25-22-15-21(22)19-7-3-2-4-8-19/h2-9,14,21-22,25H,10-13,15-17H2,1H3,(H,27,28)/t21?,22-/m1/s1
InChIKeyLYBAXXVNABQAKG-FOIFJWKZSA-N
MW378.52 g/mol
LogP3.79
Rot. Bonds7

About 3-[[1-methyl-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-4-yl]methyl]benzoic acid

3-[[1-methyl-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-4-yl]methyl]benzoic acid (PubChem CID 122691433) has the molecular formula C24H30N2O2 and a molecular weight of 378.52 g/mol. Its IUPAC name is 3-[[1-methyl-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-4-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[1-methyl-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-4-yl]methyl]benzoic acid
PubChem CID122691433
Molecular FormulaC24H30N2O2
Molecular Weight378.52 g/mol
Exact Mass378.23
IUPAC Name3-[[1-methyl-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-4-yl]methyl]benzoic acid
SMILESCN1CCC(CN[C@@H]2CC2c2ccccc2)(Cc2cccc(C(=O)O)c2)CC1
InChIInChI=1S/C24H30N2O2/c1-26-12-10-24(11-13-26,16-18-6-5-9-20(14-18)23(27)28)17-25-22-15-21(22)19-7-3-2-4-8-19/h2-9,14,21-22,25H,10-13,15-17H2,1H3,(H,27,28)/t21?,22-/m1/s1
InChIKeyLYBAXXVNABQAKG-FOIFJWKZSA-N
XLogP3.79
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-methyl-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-4-yl]methyl]benzoic acid?
The IUPAC name of 3-[[1-methyl-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-4-yl]methyl]benzoic acid (CID 122691433) is 3-[[1-methyl-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-4-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[1-methyl-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-4-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[1-methyl-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-4-yl]methyl]benzoic acid is CN1CCC(CN[C@@H]2CC2c2ccccc2)(Cc2cccc(C(=O)O)c2)CC1.
What is the InChIKey of 3-[[1-methyl-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-4-yl]methyl]benzoic acid?
The InChIKey is LYBAXXVNABQAKG-FOIFJWKZSA-N. The full InChI is InChI=1S/C24H30N2O2/c1-26-12-10-24(11-13-26,16-18-6-5-9-20(14-18)23(27)28)17-25-22-15-21(22)19-7-3-2-4-8-19/h2-9,14,21-22,25H,10-13,15-17H2,1H3,(H,27,28)/t21?,22-/m1/s1.
What are the key properties of 3-[[1-methyl-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-4-yl]methyl]benzoic acid?
3-[[1-methyl-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-4-yl]methyl]benzoic acid has a molecular weight of 378.52 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-methyl-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-4-yl]methyl]benzoic acid is sourced from PubChem (CID 122691433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).