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

C22H26N2O2 — CID 118290929

IUPAC3-[[4-[(2-phenylcyclopropyl)amino]piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2CCC(NC3CC3c3ccccc3)CC2)c1
InChIInChI=1S/C22H26N2O2/c25-22(26)18-8-4-5-16(13-18)15-24-11-9-19(10-12-24)23-21-14-20(21)17-6-2-1-3-7-17/h1-8,13,19-21,23H,9-12,14-15H2,(H,25,26)
InChIKeyNACDKNRYQKXKCP-UHFFFAOYSA-N
MW350.46 g/mol
LogP3.49
Rot. Bonds6

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

3-[[4-[(2-phenylcyclopropyl)amino]piperidin-1-yl]methyl]benzoic acid (PubChem CID 118290929) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is 3-[[4-[(2-phenylcyclopropyl)amino]piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-[(2-phenylcyclopropyl)amino]piperidin-1-yl]methyl]benzoic acid
PubChem CID118290929
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Name3-[[4-[(2-phenylcyclopropyl)amino]piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2CCC(NC3CC3c3ccccc3)CC2)c1
InChIInChI=1S/C22H26N2O2/c25-22(26)18-8-4-5-16(13-18)15-24-11-9-19(10-12-24)23-21-14-20(21)17-6-2-1-3-7-17/h1-8,13,19-21,23H,9-12,14-15H2,(H,25,26)
InChIKeyNACDKNRYQKXKCP-UHFFFAOYSA-N
XLogP3.49
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2-phenylcyclopropyl)amino]piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[4-[(2-phenylcyclopropyl)amino]piperidin-1-yl]methyl]benzoic acid (CID 118290929) is 3-[[4-[(2-phenylcyclopropyl)amino]piperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-[(2-phenylcyclopropyl)amino]piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[4-[(2-phenylcyclopropyl)amino]piperidin-1-yl]methyl]benzoic acid is O=C(O)c1cccc(CN2CCC(NC3CC3c3ccccc3)CC2)c1.
What is the InChIKey of 3-[[4-[(2-phenylcyclopropyl)amino]piperidin-1-yl]methyl]benzoic acid?
The InChIKey is NACDKNRYQKXKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2/c25-22(26)18-8-4-5-16(13-18)15-24-11-9-19(10-12-24)23-21-14-20(21)17-6-2-1-3-7-17/h1-8,13,19-21,23H,9-12,14-15H2,(H,25,26).
What are the key properties of 3-[[4-[(2-phenylcyclopropyl)amino]piperidin-1-yl]methyl]benzoic acid?
3-[[4-[(2-phenylcyclopropyl)amino]piperidin-1-yl]methyl]benzoic acid has a molecular weight of 350.46 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2-phenylcyclopropyl)amino]piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 118290929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).