1-(3-chlorophenyl)-2-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl-methylamino]ethanol

C21H31ClN4O — CID 128968896

IUPAC1-(3-chlorophenyl)-2-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl-methylamino]ethanol
SMILESCCN1CCC[C@@H](CN(C)CC(O)c2cccc(Cl)c2)C1c1cnn(C)c1
InChIInChI=1S/C21H31ClN4O/c1-4-26-10-6-8-17(21(26)18-12-23-25(3)14-18)13-24(2)15-20(27)16-7-5-9-19(22)11-16/h5,7,9,11-12,14,17,20-21,27H,4,6,8,10,13,15H2,1-3H3/t17-,20?,21?/m0/s1
InChIKeyHHHVSCXAXHURKA-RPCJCACASA-N
MW390.96 g/mol
LogP3.51
Rot. Bonds7

About 1-(3-chlorophenyl)-2-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl-methylamino]ethanol

1-(3-chlorophenyl)-2-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl-methylamino]ethanol (PubChem CID 128968896) has the molecular formula C21H31ClN4O and a molecular weight of 390.96 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-2-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl-methylamino]ethanol.

Molecular Properties

Compound Name1-(3-chlorophenyl)-2-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl-methylamino]ethanol
PubChem CID128968896
Molecular FormulaC21H31ClN4O
Molecular Weight390.96 g/mol
Exact Mass390.22
IUPAC Name1-(3-chlorophenyl)-2-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl-methylamino]ethanol
SMILESCCN1CCC[C@@H](CN(C)CC(O)c2cccc(Cl)c2)C1c1cnn(C)c1
InChIInChI=1S/C21H31ClN4O/c1-4-26-10-6-8-17(21(26)18-12-23-25(3)14-18)13-24(2)15-20(27)16-7-5-9-19(22)11-16/h5,7,9,11-12,14,17,20-21,27H,4,6,8,10,13,15H2,1-3H3/t17-,20?,21?/m0/s1
InChIKeyHHHVSCXAXHURKA-RPCJCACASA-N
XLogP3.51
TPSA44.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.96
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-2-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl-methylamino]ethanol?
The IUPAC name of 1-(3-chlorophenyl)-2-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl-methylamino]ethanol (CID 128968896) is 1-(3-chlorophenyl)-2-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl-methylamino]ethanol.
What is the SMILES notation for 1-(3-chlorophenyl)-2-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl-methylamino]ethanol?
The canonical SMILES for 1-(3-chlorophenyl)-2-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl-methylamino]ethanol is CCN1CCC[C@@H](CN(C)CC(O)c2cccc(Cl)c2)C1c1cnn(C)c1.
What is the InChIKey of 1-(3-chlorophenyl)-2-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl-methylamino]ethanol?
The InChIKey is HHHVSCXAXHURKA-RPCJCACASA-N. The full InChI is InChI=1S/C21H31ClN4O/c1-4-26-10-6-8-17(21(26)18-12-23-25(3)14-18)13-24(2)15-20(27)16-7-5-9-19(22)11-16/h5,7,9,11-12,14,17,20-21,27H,4,6,8,10,13,15H2,1-3H3/t17-,20?,21?/m0/s1.
What are the key properties of 1-(3-chlorophenyl)-2-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl-methylamino]ethanol?
1-(3-chlorophenyl)-2-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl-methylamino]ethanol has a molecular weight of 390.96 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-2-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl-methylamino]ethanol is sourced from PubChem (CID 128968896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).