3-[(dimethylamino)methyl]-4-hydroxy-4-phenyl-N-[(1S)-1-phenylethyl]piperidine-1-carboxamide;hydrochloride

C23H32ClN3O2 — CID 162651909

IUPAC3-[(dimethylamino)methyl]-4-hydroxy-4-phenyl-N-[(1S)-1-phenylethyl]piperidine-1-carboxamide;hydrochloride
SMILESC[C@H](NC(=O)N1CCC(O)(c2ccccc2)C(CN(C)C)C1)c1ccccc1.Cl
InChIInChI=1S/C23H31N3O2.ClH/c1-18(19-10-6-4-7-11-19)24-22(27)26-15-14-23(28,20-12-8-5-9-13-20)21(17-26)16-25(2)3;/h4-13,18,21,28H,14-17H2,1-3H3,(H,24,27);1H/t18-,21?,23?;/m0./s1
InChIKeyZNNMNLNBHYBWNQ-VXNXELSESA-N
MW417.98 g/mol
LogP3.65
Rot. Bonds5

About 3-[(dimethylamino)methyl]-4-hydroxy-4-phenyl-N-[(1S)-1-phenylethyl]piperidine-1-carboxamide;hydrochloride

3-[(dimethylamino)methyl]-4-hydroxy-4-phenyl-N-[(1S)-1-phenylethyl]piperidine-1-carboxamide;hydrochloride (PubChem CID 162651909) has the molecular formula C23H32ClN3O2 and a molecular weight of 417.98 g/mol. Its IUPAC name is 3-[(dimethylamino)methyl]-4-hydroxy-4-phenyl-N-[(1S)-1-phenylethyl]piperidine-1-carboxamide;hydrochloride.

Molecular Properties

Compound Name3-[(dimethylamino)methyl]-4-hydroxy-4-phenyl-N-[(1S)-1-phenylethyl]piperidine-1-carboxamide;hydrochloride
PubChem CID162651909
Molecular FormulaC23H32ClN3O2
Molecular Weight417.98 g/mol
Exact Mass417.22
IUPAC Name3-[(dimethylamino)methyl]-4-hydroxy-4-phenyl-N-[(1S)-1-phenylethyl]piperidine-1-carboxamide;hydrochloride
SMILESC[C@H](NC(=O)N1CCC(O)(c2ccccc2)C(CN(C)C)C1)c1ccccc1.Cl
InChIInChI=1S/C23H31N3O2.ClH/c1-18(19-10-6-4-7-11-19)24-22(27)26-15-14-23(28,20-12-8-5-9-13-20)21(17-26)16-25(2)3;/h4-13,18,21,28H,14-17H2,1-3H3,(H,24,27);1H/t18-,21?,23?;/m0./s1
InChIKeyZNNMNLNBHYBWNQ-VXNXELSESA-N
XLogP3.65
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.98
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(dimethylamino)methyl]-4-hydroxy-4-phenyl-N-[(1S)-1-phenylethyl]piperidine-1-carboxamide;hydrochloride?
The IUPAC name of 3-[(dimethylamino)methyl]-4-hydroxy-4-phenyl-N-[(1S)-1-phenylethyl]piperidine-1-carboxamide;hydrochloride (CID 162651909) is 3-[(dimethylamino)methyl]-4-hydroxy-4-phenyl-N-[(1S)-1-phenylethyl]piperidine-1-carboxamide;hydrochloride.
What is the SMILES notation for 3-[(dimethylamino)methyl]-4-hydroxy-4-phenyl-N-[(1S)-1-phenylethyl]piperidine-1-carboxamide;hydrochloride?
The canonical SMILES for 3-[(dimethylamino)methyl]-4-hydroxy-4-phenyl-N-[(1S)-1-phenylethyl]piperidine-1-carboxamide;hydrochloride is C[C@H](NC(=O)N1CCC(O)(c2ccccc2)C(CN(C)C)C1)c1ccccc1.Cl.
What is the InChIKey of 3-[(dimethylamino)methyl]-4-hydroxy-4-phenyl-N-[(1S)-1-phenylethyl]piperidine-1-carboxamide;hydrochloride?
The InChIKey is ZNNMNLNBHYBWNQ-VXNXELSESA-N. The full InChI is InChI=1S/C23H31N3O2.ClH/c1-18(19-10-6-4-7-11-19)24-22(27)26-15-14-23(28,20-12-8-5-9-13-20)21(17-26)16-25(2)3;/h4-13,18,21,28H,14-17H2,1-3H3,(H,24,27);1H/t18-,21?,23?;/m0./s1.
What are the key properties of 3-[(dimethylamino)methyl]-4-hydroxy-4-phenyl-N-[(1S)-1-phenylethyl]piperidine-1-carboxamide;hydrochloride?
3-[(dimethylamino)methyl]-4-hydroxy-4-phenyl-N-[(1S)-1-phenylethyl]piperidine-1-carboxamide;hydrochloride has a molecular weight of 417.98 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(dimethylamino)methyl]-4-hydroxy-4-phenyl-N-[(1S)-1-phenylethyl]piperidine-1-carboxamide;hydrochloride is sourced from PubChem (CID 162651909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).