N-[2-[2-(4-acetamido-4-phenylpiperidin-1-yl)ethyl-methylamino]-2-(3,4-dichlorophenyl)ethyl]-N-methyl-2-phenylacetamide;dihydrochloride

C33H42Cl4N4O2 — CID 19692454

IUPACN-[2-[2-(4-acetamido-4-phenylpiperidin-1-yl)ethyl-methylamino]-2-(3,4-dichlorophenyl)ethyl]-N-methyl-2-phenylacetamide;dihydrochloride
SMILESCC(=O)NC1(c2ccccc2)CCN(CCN(C)C(CN(C)C(=O)Cc2ccccc2)c2ccc(Cl)c(Cl)c2)CC1.Cl.Cl
InChIInChI=1S/C33H40Cl2N4O2.2ClH/c1-25(40)36-33(28-12-8-5-9-13-28)16-18-39(19-17-33)21-20-37(2)31(27-14-15-29(34)30(35)23-27)24-38(3)32(41)22-26-10-6-4-7-11-26;;/h4-15,23,31H,16-22,24H2,1-3H3,(H,36,40);2*1H
InChIKeyQOKDKKPRNUKLEU-UHFFFAOYSA-N
MW668.54 g/mol
LogP6.64
Rot. Bonds11

About N-[2-[2-(4-acetamido-4-phenylpiperidin-1-yl)ethyl-methylamino]-2-(3,4-dichlorophenyl)ethyl]-N-methyl-2-phenylacetamide;dihydrochloride

N-[2-[2-(4-acetamido-4-phenylpiperidin-1-yl)ethyl-methylamino]-2-(3,4-dichlorophenyl)ethyl]-N-methyl-2-phenylacetamide;dihydrochloride (PubChem CID 19692454) has the molecular formula C33H42Cl4N4O2 and a molecular weight of 668.54 g/mol. Its IUPAC name is N-[2-[2-(4-acetamido-4-phenylpiperidin-1-yl)ethyl-methylamino]-2-(3,4-dichlorophenyl)ethyl]-N-methyl-2-phenylacetamide;dihydrochloride.

Molecular Properties

Compound NameN-[2-[2-(4-acetamido-4-phenylpiperidin-1-yl)ethyl-methylamino]-2-(3,4-dichlorophenyl)ethyl]-N-methyl-2-phenylacetamide;dihydrochloride
PubChem CID19692454
Molecular FormulaC33H42Cl4N4O2
Molecular Weight668.54 g/mol
Exact Mass666.21
IUPAC NameN-[2-[2-(4-acetamido-4-phenylpiperidin-1-yl)ethyl-methylamino]-2-(3,4-dichlorophenyl)ethyl]-N-methyl-2-phenylacetamide;dihydrochloride
SMILESCC(=O)NC1(c2ccccc2)CCN(CCN(C)C(CN(C)C(=O)Cc2ccccc2)c2ccc(Cl)c(Cl)c2)CC1.Cl.Cl
InChIInChI=1S/C33H40Cl2N4O2.2ClH/c1-25(40)36-33(28-12-8-5-9-13-28)16-18-39(19-17-33)21-20-37(2)31(27-14-15-29(34)30(35)23-27)24-38(3)32(41)22-26-10-6-4-7-11-26;;/h4-15,23,31H,16-22,24H2,1-3H3,(H,36,40);2*1H
InChIKeyQOKDKKPRNUKLEU-UHFFFAOYSA-N
XLogP6.64
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.54
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(4-acetamido-4-phenylpiperidin-1-yl)ethyl-methylamino]-2-(3,4-dichlorophenyl)ethyl]-N-methyl-2-phenylacetamide;dihydrochloride?
The IUPAC name of N-[2-[2-(4-acetamido-4-phenylpiperidin-1-yl)ethyl-methylamino]-2-(3,4-dichlorophenyl)ethyl]-N-methyl-2-phenylacetamide;dihydrochloride (CID 19692454) is N-[2-[2-(4-acetamido-4-phenylpiperidin-1-yl)ethyl-methylamino]-2-(3,4-dichlorophenyl)ethyl]-N-methyl-2-phenylacetamide;dihydrochloride.
What is the SMILES notation for N-[2-[2-(4-acetamido-4-phenylpiperidin-1-yl)ethyl-methylamino]-2-(3,4-dichlorophenyl)ethyl]-N-methyl-2-phenylacetamide;dihydrochloride?
The canonical SMILES for N-[2-[2-(4-acetamido-4-phenylpiperidin-1-yl)ethyl-methylamino]-2-(3,4-dichlorophenyl)ethyl]-N-methyl-2-phenylacetamide;dihydrochloride is CC(=O)NC1(c2ccccc2)CCN(CCN(C)C(CN(C)C(=O)Cc2ccccc2)c2ccc(Cl)c(Cl)c2)CC1.Cl.Cl.
What is the InChIKey of N-[2-[2-(4-acetamido-4-phenylpiperidin-1-yl)ethyl-methylamino]-2-(3,4-dichlorophenyl)ethyl]-N-methyl-2-phenylacetamide;dihydrochloride?
The InChIKey is QOKDKKPRNUKLEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40Cl2N4O2.2ClH/c1-25(40)36-33(28-12-8-5-9-13-28)16-18-39(19-17-33)21-20-37(2)31(27-14-15-29(34)30(35)23-27)24-38(3)32(41)22-26-10-6-4-7-11-26;;/h4-15,23,31H,16-22,24H2,1-3H3,(H,36,40);2*1H.
What are the key properties of N-[2-[2-(4-acetamido-4-phenylpiperidin-1-yl)ethyl-methylamino]-2-(3,4-dichlorophenyl)ethyl]-N-methyl-2-phenylacetamide;dihydrochloride?
N-[2-[2-(4-acetamido-4-phenylpiperidin-1-yl)ethyl-methylamino]-2-(3,4-dichlorophenyl)ethyl]-N-methyl-2-phenylacetamide;dihydrochloride has a molecular weight of 668.54 g/mol, XLogP of 6.64, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(4-acetamido-4-phenylpiperidin-1-yl)ethyl-methylamino]-2-(3,4-dichlorophenyl)ethyl]-N-methyl-2-phenylacetamide;dihydrochloride is sourced from PubChem (CID 19692454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).