2-(3,4-dichlorophenyl)-1-[(2R,6S)-2-methyl-6-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone

C19H26Cl2N2O — CID 15123272

IUPAC2-(3,4-dichlorophenyl)-1-[(2R,6S)-2-methyl-6-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
SMILESC[C@@H]1CCC[C@@H](CN2CCCC2)N1C(=O)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H26Cl2N2O/c1-14-5-4-6-16(13-22-9-2-3-10-22)23(14)19(24)12-15-7-8-17(20)18(21)11-15/h7-8,11,14,16H,2-6,9-10,12-13H2,1H3/t14-,16+/m1/s1
InChIKeyWUQKVKRTLLTZNV-ZBFHGGJFSA-N
MW369.34 g/mol
LogP4.40
Rot. Bonds4

About 2-(3,4-dichlorophenyl)-1-[(2R,6S)-2-methyl-6-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone

2-(3,4-dichlorophenyl)-1-[(2R,6S)-2-methyl-6-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone (PubChem CID 15123272) has the molecular formula C19H26Cl2N2O and a molecular weight of 369.34 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-1-[(2R,6S)-2-methyl-6-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-1-[(2R,6S)-2-methyl-6-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
PubChem CID15123272
Molecular FormulaC19H26Cl2N2O
Molecular Weight369.34 g/mol
Exact Mass368.14
IUPAC Name2-(3,4-dichlorophenyl)-1-[(2R,6S)-2-methyl-6-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
SMILESC[C@@H]1CCC[C@@H](CN2CCCC2)N1C(=O)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H26Cl2N2O/c1-14-5-4-6-16(13-22-9-2-3-10-22)23(14)19(24)12-15-7-8-17(20)18(21)11-15/h7-8,11,14,16H,2-6,9-10,12-13H2,1H3/t14-,16+/m1/s1
InChIKeyWUQKVKRTLLTZNV-ZBFHGGJFSA-N
XLogP4.40
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.34
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-1-[(2R,6S)-2-methyl-6-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(3,4-dichlorophenyl)-1-[(2R,6S)-2-methyl-6-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone (CID 15123272) is 2-(3,4-dichlorophenyl)-1-[(2R,6S)-2-methyl-6-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-1-[(2R,6S)-2-methyl-6-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(3,4-dichlorophenyl)-1-[(2R,6S)-2-methyl-6-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone is C[C@@H]1CCC[C@@H](CN2CCCC2)N1C(=O)Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-1-[(2R,6S)-2-methyl-6-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone?
The InChIKey is WUQKVKRTLLTZNV-ZBFHGGJFSA-N. The full InChI is InChI=1S/C19H26Cl2N2O/c1-14-5-4-6-16(13-22-9-2-3-10-22)23(14)19(24)12-15-7-8-17(20)18(21)11-15/h7-8,11,14,16H,2-6,9-10,12-13H2,1H3/t14-,16+/m1/s1.
What are the key properties of 2-(3,4-dichlorophenyl)-1-[(2R,6S)-2-methyl-6-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone?
2-(3,4-dichlorophenyl)-1-[(2R,6S)-2-methyl-6-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone has a molecular weight of 369.34 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-1-[(2R,6S)-2-methyl-6-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 15123272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).