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

C23H30Cl2N2O2 — CID 121272425

IUPAC4-[[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid;dihydrochloride
SMILESCl.Cl.O=C(O)c1ccc(CN2CCC(CN[C@@H]3C[C@H]3c3ccccc3)CC2)cc1
InChIInChI=1S/C23H28N2O2.2ClH/c26-23(27)20-8-6-18(7-9-20)16-25-12-10-17(11-13-25)15-24-22-14-21(22)19-4-2-1-3-5-19;;/h1-9,17,21-22,24H,10-16H2,(H,26,27);2*1H/t21-,22+;;/m0../s1
InChIKeyQEKGSBZKRLHQSZ-VSIGASKDSA-N
MW437.41 g/mol
LogP4.59
Rot. Bonds7

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

4-[[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid;dihydrochloride (PubChem CID 121272425) has the molecular formula C23H30Cl2N2O2 and a molecular weight of 437.41 g/mol. Its IUPAC name is 4-[[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid;dihydrochloride.

Molecular Properties

Compound Name4-[[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid;dihydrochloride
PubChem CID121272425
Molecular FormulaC23H30Cl2N2O2
Molecular Weight437.41 g/mol
Exact Mass436.17
IUPAC Name4-[[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid;dihydrochloride
SMILESCl.Cl.O=C(O)c1ccc(CN2CCC(CN[C@@H]3C[C@H]3c3ccccc3)CC2)cc1
InChIInChI=1S/C23H28N2O2.2ClH/c26-23(27)20-8-6-18(7-9-20)16-25-12-10-17(11-13-25)15-24-22-14-21(22)19-4-2-1-3-5-19;;/h1-9,17,21-22,24H,10-16H2,(H,26,27);2*1H/t21-,22+;;/m0../s1
InChIKeyQEKGSBZKRLHQSZ-VSIGASKDSA-N
XLogP4.59
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.41
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid;dihydrochloride?
The IUPAC name of 4-[[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid;dihydrochloride (CID 121272425) is 4-[[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid;dihydrochloride.
What is the SMILES notation for 4-[[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid;dihydrochloride?
The canonical SMILES for 4-[[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid;dihydrochloride is Cl.Cl.O=C(O)c1ccc(CN2CCC(CN[C@@H]3C[C@H]3c3ccccc3)CC2)cc1.
What is the InChIKey of 4-[[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid;dihydrochloride?
The InChIKey is QEKGSBZKRLHQSZ-VSIGASKDSA-N. The full InChI is InChI=1S/C23H28N2O2.2ClH/c26-23(27)20-8-6-18(7-9-20)16-25-12-10-17(11-13-25)15-24-22-14-21(22)19-4-2-1-3-5-19;;/h1-9,17,21-22,24H,10-16H2,(H,26,27);2*1H/t21-,22+;;/m0../s1.
What are the key properties of 4-[[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid;dihydrochloride?
4-[[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid;dihydrochloride has a molecular weight of 437.41 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid;dihydrochloride is sourced from PubChem (CID 121272425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).