N-[5-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-dichlorophenyl)pentyl]-N-methyl-2-phenylacetamide;hydrochloride

C33H40Cl3N3O2 — CID 70181188

IUPACN-[5-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-dichlorophenyl)pentyl]-N-methyl-2-phenylacetamide;hydrochloride
SMILESCC(=O)NC1(c2ccccc2)CCN(CCCC(CN(C)C(=O)Cc2ccccc2)c2ccc(Cl)c(Cl)c2)CC1.Cl
InChIInChI=1S/C33H39Cl2N3O2.ClH/c1-25(39)36-33(29-13-7-4-8-14-29)17-20-38(21-18-33)19-9-12-28(27-15-16-30(34)31(35)23-27)24-37(2)32(40)22-26-10-5-3-6-11-26;/h3-8,10-11,13-16,23,28H,9,12,17-22,24H2,1-2H3,(H,36,39);1H
InChIKeyVJHVHGPCCXHWIY-UHFFFAOYSA-N
MW617.06 g/mol
LogP7.11
Rot. Bonds11

About N-[5-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-dichlorophenyl)pentyl]-N-methyl-2-phenylacetamide;hydrochloride

N-[5-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-dichlorophenyl)pentyl]-N-methyl-2-phenylacetamide;hydrochloride (PubChem CID 70181188) has the molecular formula C33H40Cl3N3O2 and a molecular weight of 617.06 g/mol. Its IUPAC name is N-[5-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-dichlorophenyl)pentyl]-N-methyl-2-phenylacetamide;hydrochloride.

Molecular Properties

Compound NameN-[5-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-dichlorophenyl)pentyl]-N-methyl-2-phenylacetamide;hydrochloride
PubChem CID70181188
Molecular FormulaC33H40Cl3N3O2
Molecular Weight617.06 g/mol
Exact Mass615.22
IUPAC NameN-[5-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-dichlorophenyl)pentyl]-N-methyl-2-phenylacetamide;hydrochloride
SMILESCC(=O)NC1(c2ccccc2)CCN(CCCC(CN(C)C(=O)Cc2ccccc2)c2ccc(Cl)c(Cl)c2)CC1.Cl
InChIInChI=1S/C33H39Cl2N3O2.ClH/c1-25(39)36-33(29-13-7-4-8-14-29)17-20-38(21-18-33)19-9-12-28(27-15-16-30(34)31(35)23-27)24-37(2)32(40)22-26-10-5-3-6-11-26;/h3-8,10-11,13-16,23,28H,9,12,17-22,24H2,1-2H3,(H,36,39);1H
InChIKeyVJHVHGPCCXHWIY-UHFFFAOYSA-N
XLogP7.11
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.06
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[5-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-dichlorophenyl)pentyl]-N-methyl-2-phenylacetamide;hydrochloride?
The IUPAC name of N-[5-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-dichlorophenyl)pentyl]-N-methyl-2-phenylacetamide;hydrochloride (CID 70181188) is N-[5-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-dichlorophenyl)pentyl]-N-methyl-2-phenylacetamide;hydrochloride.
What is the SMILES notation for N-[5-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-dichlorophenyl)pentyl]-N-methyl-2-phenylacetamide;hydrochloride?
The canonical SMILES for N-[5-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-dichlorophenyl)pentyl]-N-methyl-2-phenylacetamide;hydrochloride is CC(=O)NC1(c2ccccc2)CCN(CCCC(CN(C)C(=O)Cc2ccccc2)c2ccc(Cl)c(Cl)c2)CC1.Cl.
What is the InChIKey of N-[5-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-dichlorophenyl)pentyl]-N-methyl-2-phenylacetamide;hydrochloride?
The InChIKey is VJHVHGPCCXHWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39Cl2N3O2.ClH/c1-25(39)36-33(29-13-7-4-8-14-29)17-20-38(21-18-33)19-9-12-28(27-15-16-30(34)31(35)23-27)24-37(2)32(40)22-26-10-5-3-6-11-26;/h3-8,10-11,13-16,23,28H,9,12,17-22,24H2,1-2H3,(H,36,39);1H.
What are the key properties of N-[5-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-dichlorophenyl)pentyl]-N-methyl-2-phenylacetamide;hydrochloride?
N-[5-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-dichlorophenyl)pentyl]-N-methyl-2-phenylacetamide;hydrochloride has a molecular weight of 617.06 g/mol, XLogP of 7.11, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-dichlorophenyl)pentyl]-N-methyl-2-phenylacetamide;hydrochloride is sourced from PubChem (CID 70181188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).