N-[1-[2-[[1-(3,4-dichlorophenyl)-2-(methylamino)ethyl]-methylamino]ethyl]-4-phenylpiperidin-4-yl]acetamide;trihydrochloride

C25H37Cl5N4O — CID 19692463

IUPACN-[1-[2-[[1-(3,4-dichlorophenyl)-2-(methylamino)ethyl]-methylamino]ethyl]-4-phenylpiperidin-4-yl]acetamide;trihydrochloride
SMILESCNCC(c1ccc(Cl)c(Cl)c1)N(C)CCN1CCC(NC(C)=O)(c2ccccc2)CC1.Cl.Cl.Cl
InChIInChI=1S/C25H34Cl2N4O.3ClH/c1-19(32)29-25(21-7-5-4-6-8-21)11-13-31(14-12-25)16-15-30(3)24(18-28-2)20-9-10-22(26)23(27)17-20;;;/h4-10,17,24,28H,11-16,18H2,1-3H3,(H,29,32);3*1H
InChIKeyPWXUPTPEDSVRFR-UHFFFAOYSA-N
MW586.86 g/mol
LogP5.58
Rot. Bonds9

About N-[1-[2-[[1-(3,4-dichlorophenyl)-2-(methylamino)ethyl]-methylamino]ethyl]-4-phenylpiperidin-4-yl]acetamide;trihydrochloride

N-[1-[2-[[1-(3,4-dichlorophenyl)-2-(methylamino)ethyl]-methylamino]ethyl]-4-phenylpiperidin-4-yl]acetamide;trihydrochloride (PubChem CID 19692463) has the molecular formula C25H37Cl5N4O and a molecular weight of 586.86 g/mol. Its IUPAC name is N-[1-[2-[[1-(3,4-dichlorophenyl)-2-(methylamino)ethyl]-methylamino]ethyl]-4-phenylpiperidin-4-yl]acetamide;trihydrochloride.

Molecular Properties

Compound NameN-[1-[2-[[1-(3,4-dichlorophenyl)-2-(methylamino)ethyl]-methylamino]ethyl]-4-phenylpiperidin-4-yl]acetamide;trihydrochloride
PubChem CID19692463
Molecular FormulaC25H37Cl5N4O
Molecular Weight586.86 g/mol
Exact Mass584.14
IUPAC NameN-[1-[2-[[1-(3,4-dichlorophenyl)-2-(methylamino)ethyl]-methylamino]ethyl]-4-phenylpiperidin-4-yl]acetamide;trihydrochloride
SMILESCNCC(c1ccc(Cl)c(Cl)c1)N(C)CCN1CCC(NC(C)=O)(c2ccccc2)CC1.Cl.Cl.Cl
InChIInChI=1S/C25H34Cl2N4O.3ClH/c1-19(32)29-25(21-7-5-4-6-8-21)11-13-31(14-12-25)16-15-30(3)24(18-28-2)20-9-10-22(26)23(27)17-20;;;/h4-10,17,24,28H,11-16,18H2,1-3H3,(H,29,32);3*1H
InChIKeyPWXUPTPEDSVRFR-UHFFFAOYSA-N
XLogP5.58
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.86
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[[1-(3,4-dichlorophenyl)-2-(methylamino)ethyl]-methylamino]ethyl]-4-phenylpiperidin-4-yl]acetamide;trihydrochloride?
The IUPAC name of N-[1-[2-[[1-(3,4-dichlorophenyl)-2-(methylamino)ethyl]-methylamino]ethyl]-4-phenylpiperidin-4-yl]acetamide;trihydrochloride (CID 19692463) is N-[1-[2-[[1-(3,4-dichlorophenyl)-2-(methylamino)ethyl]-methylamino]ethyl]-4-phenylpiperidin-4-yl]acetamide;trihydrochloride.
What is the SMILES notation for N-[1-[2-[[1-(3,4-dichlorophenyl)-2-(methylamino)ethyl]-methylamino]ethyl]-4-phenylpiperidin-4-yl]acetamide;trihydrochloride?
The canonical SMILES for N-[1-[2-[[1-(3,4-dichlorophenyl)-2-(methylamino)ethyl]-methylamino]ethyl]-4-phenylpiperidin-4-yl]acetamide;trihydrochloride is CNCC(c1ccc(Cl)c(Cl)c1)N(C)CCN1CCC(NC(C)=O)(c2ccccc2)CC1.Cl.Cl.Cl.
What is the InChIKey of N-[1-[2-[[1-(3,4-dichlorophenyl)-2-(methylamino)ethyl]-methylamino]ethyl]-4-phenylpiperidin-4-yl]acetamide;trihydrochloride?
The InChIKey is PWXUPTPEDSVRFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34Cl2N4O.3ClH/c1-19(32)29-25(21-7-5-4-6-8-21)11-13-31(14-12-25)16-15-30(3)24(18-28-2)20-9-10-22(26)23(27)17-20;;;/h4-10,17,24,28H,11-16,18H2,1-3H3,(H,29,32);3*1H.
What are the key properties of N-[1-[2-[[1-(3,4-dichlorophenyl)-2-(methylamino)ethyl]-methylamino]ethyl]-4-phenylpiperidin-4-yl]acetamide;trihydrochloride?
N-[1-[2-[[1-(3,4-dichlorophenyl)-2-(methylamino)ethyl]-methylamino]ethyl]-4-phenylpiperidin-4-yl]acetamide;trihydrochloride has a molecular weight of 586.86 g/mol, XLogP of 5.58, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[[1-(3,4-dichlorophenyl)-2-(methylamino)ethyl]-methylamino]ethyl]-4-phenylpiperidin-4-yl]acetamide;trihydrochloride is sourced from PubChem (CID 19692463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).