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

C25H32N2O2 — CID 162675051

IUPAC4-[3-[4-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propyl]benzoic acid
SMILESO=C(O)c1ccc(CCCN2CCC(CN[C@H]3C[C@@H]3c3ccccc3)CC2)cc1
InChIInChI=1S/C25H32N2O2/c28-25(29)22-10-8-19(9-11-22)5-4-14-27-15-12-20(13-16-27)18-26-24-17-23(24)21-6-2-1-3-7-21/h1-3,6-11,20,23-24,26H,4-5,12-18H2,(H,28,29)/t23-,24+/m1/s1
InChIKeyQGKFHPFIZYWPOI-RPWUZVMVSA-N
MW392.54 g/mol
LogP4.18
Rot. Bonds9

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

4-[3-[4-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propyl]benzoic acid (PubChem CID 162675051) has the molecular formula C25H32N2O2 and a molecular weight of 392.54 g/mol. Its IUPAC name is 4-[3-[4-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[4-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propyl]benzoic acid
PubChem CID162675051
Molecular FormulaC25H32N2O2
Molecular Weight392.54 g/mol
Exact Mass392.25
IUPAC Name4-[3-[4-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propyl]benzoic acid
SMILESO=C(O)c1ccc(CCCN2CCC(CN[C@H]3C[C@@H]3c3ccccc3)CC2)cc1
InChIInChI=1S/C25H32N2O2/c28-25(29)22-10-8-19(9-11-22)5-4-14-27-15-12-20(13-16-27)18-26-24-17-23(24)21-6-2-1-3-7-21/h1-3,6-11,20,23-24,26H,4-5,12-18H2,(H,28,29)/t23-,24+/m1/s1
InChIKeyQGKFHPFIZYWPOI-RPWUZVMVSA-N
XLogP4.18
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propyl]benzoic acid?
The IUPAC name of 4-[3-[4-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propyl]benzoic acid (CID 162675051) is 4-[3-[4-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propyl]benzoic acid.
What is the SMILES notation for 4-[3-[4-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propyl]benzoic acid?
The canonical SMILES for 4-[3-[4-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propyl]benzoic acid is O=C(O)c1ccc(CCCN2CCC(CN[C@H]3C[C@@H]3c3ccccc3)CC2)cc1.
What is the InChIKey of 4-[3-[4-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propyl]benzoic acid?
The InChIKey is QGKFHPFIZYWPOI-RPWUZVMVSA-N. The full InChI is InChI=1S/C25H32N2O2/c28-25(29)22-10-8-19(9-11-22)5-4-14-27-15-12-20(13-16-27)18-26-24-17-23(24)21-6-2-1-3-7-21/h1-3,6-11,20,23-24,26H,4-5,12-18H2,(H,28,29)/t23-,24+/m1/s1.
What are the key properties of 4-[3-[4-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propyl]benzoic acid?
4-[3-[4-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propyl]benzoic acid has a molecular weight of 392.54 g/mol, XLogP of 4.18, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propyl]benzoic acid is sourced from PubChem (CID 162675051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).