1-[(2S,3R)-3-amino-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-(3,4-dichlorophenyl)ethanone;dihydrochloride

C18H27Cl4N3O — CID 67916678

IUPAC1-[(2S,3R)-3-amino-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-(3,4-dichlorophenyl)ethanone;dihydrochloride
SMILESCl.Cl.N[C@@H]1CCCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H]1CN1CCCC1
InChIInChI=1S/C18H25Cl2N3O.2ClH/c19-14-6-5-13(10-15(14)20)11-18(24)23-9-3-4-16(21)17(23)12-22-7-1-2-8-22;;/h5-6,10,16-17H,1-4,7-9,11-12,21H2;2*1H/t16-,17+;;/m1../s1
InChIKeyXTKPFLDDXYNBMW-LWPKXAGOSA-N
MW443.25 g/mol
LogP3.79
Rot. Bonds4

About 1-[(2S,3R)-3-amino-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-(3,4-dichlorophenyl)ethanone;dihydrochloride

1-[(2S,3R)-3-amino-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-(3,4-dichlorophenyl)ethanone;dihydrochloride (PubChem CID 67916678) has the molecular formula C18H27Cl4N3O and a molecular weight of 443.25 g/mol. Its IUPAC name is 1-[(2S,3R)-3-amino-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-(3,4-dichlorophenyl)ethanone;dihydrochloride.

Molecular Properties

Compound Name1-[(2S,3R)-3-amino-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-(3,4-dichlorophenyl)ethanone;dihydrochloride
PubChem CID67916678
Molecular FormulaC18H27Cl4N3O
Molecular Weight443.25 g/mol
Exact Mass441.09
IUPAC Name1-[(2S,3R)-3-amino-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-(3,4-dichlorophenyl)ethanone;dihydrochloride
SMILESCl.Cl.N[C@@H]1CCCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H]1CN1CCCC1
InChIInChI=1S/C18H25Cl2N3O.2ClH/c19-14-6-5-13(10-15(14)20)11-18(24)23-9-3-4-16(21)17(23)12-22-7-1-2-8-22;;/h5-6,10,16-17H,1-4,7-9,11-12,21H2;2*1H/t16-,17+;;/m1../s1
InChIKeyXTKPFLDDXYNBMW-LWPKXAGOSA-N
XLogP3.79
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.25
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,4-dichlorophenyl)-1-[(2R,3R)-3-hydroxy-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;hydrochloride
CID 67916658
2-(3,4-dichlorophenyl)-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 558418
2-(3,4-dichlorophenyl)-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;hydrochloride
CID 11315337
(2R,4S)-1-[2-(3,4-dichlorophenyl)acetyl]-2-(pyrrolidin-1-ylmethyl)piperidine-4-carboxamide;hydrochloride
CID 67916906
1-[2-(aminomethyl)piperidin-1-yl]-2-(3,4-dichlorophenyl)ethanone;hydrochloride
CID 119468471
2-(3,4-dichlorophenyl)-1-[2-[(3-hydroxypiperidin-1-yl)methyl]piperidin-1-yl]ethanone
CID 67902834
4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-sulfonamide;hydrochloride
CID 22707199
2-[4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazin-1-yl]acetic acid
CID 22707187
2-(3,4-dichlorophenyl)-1-[3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]ethanone
CID 15730161
2-(3,4-dichlorophenyl)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116636502
but-2-enedioic acid;1-[2-(3,4-dichlorophenyl)acetyl]-2-(pyrrolidin-1-ylmethyl)piperidine-4-carboxylic acid
CID 67916880
methyl (3S,6S)-1-[2-(3,4-dichlorophenyl)acetyl]-6-(pyrrolidin-1-ylmethyl)piperidine-3-carboxylate;hydrochloride
CID 161201600

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-3-amino-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-(3,4-dichlorophenyl)ethanone;dihydrochloride?
The IUPAC name of 1-[(2S,3R)-3-amino-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-(3,4-dichlorophenyl)ethanone;dihydrochloride (CID 67916678) is 1-[(2S,3R)-3-amino-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-(3,4-dichlorophenyl)ethanone;dihydrochloride.
What is the SMILES notation for 1-[(2S,3R)-3-amino-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-(3,4-dichlorophenyl)ethanone;dihydrochloride?
The canonical SMILES for 1-[(2S,3R)-3-amino-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-(3,4-dichlorophenyl)ethanone;dihydrochloride is Cl.Cl.N[C@@H]1CCCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H]1CN1CCCC1.
What is the InChIKey of 1-[(2S,3R)-3-amino-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-(3,4-dichlorophenyl)ethanone;dihydrochloride?
The InChIKey is XTKPFLDDXYNBMW-LWPKXAGOSA-N. The full InChI is InChI=1S/C18H25Cl2N3O.2ClH/c19-14-6-5-13(10-15(14)20)11-18(24)23-9-3-4-16(21)17(23)12-22-7-1-2-8-22;;/h5-6,10,16-17H,1-4,7-9,11-12,21H2;2*1H/t16-,17+;;/m1../s1.
What are the key properties of 1-[(2S,3R)-3-amino-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-(3,4-dichlorophenyl)ethanone;dihydrochloride?
1-[(2S,3R)-3-amino-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-(3,4-dichlorophenyl)ethanone;dihydrochloride has a molecular weight of 443.25 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R)-3-amino-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-(3,4-dichlorophenyl)ethanone;dihydrochloride is sourced from PubChem (CID 67916678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).