N-[4-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-dichlorophenyl)butyl]-N-(2-hydroxyethyl)benzamide

C32H37Cl2N3O3 — CID 15296471

IUPACN-[4-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-dichlorophenyl)butyl]-N-(2-hydroxyethyl)benzamide
SMILESCC(=O)NC1(c2ccccc2)CCN(CCC(CN(CCO)C(=O)c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C32H37Cl2N3O3/c1-24(39)35-32(28-10-6-3-7-11-28)15-18-36(19-16-32)17-14-27(26-12-13-29(33)30(34)22-26)23-37(20-21-38)31(40)25-8-4-2-5-9-25/h2-13,22,27,38H,14-21,23H2,1H3,(H,35,39)
InChIKeyMGXDWODZPGXYRI-UHFFFAOYSA-N
MW582.57 g/mol
LogP5.73
Rot. Bonds11

About N-[4-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-dichlorophenyl)butyl]-N-(2-hydroxyethyl)benzamide

N-[4-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-dichlorophenyl)butyl]-N-(2-hydroxyethyl)benzamide (PubChem CID 15296471) has the molecular formula C32H37Cl2N3O3 and a molecular weight of 582.57 g/mol. Its IUPAC name is N-[4-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-dichlorophenyl)butyl]-N-(2-hydroxyethyl)benzamide.

Molecular Properties

Compound NameN-[4-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-dichlorophenyl)butyl]-N-(2-hydroxyethyl)benzamide
PubChem CID15296471
Molecular FormulaC32H37Cl2N3O3
Molecular Weight582.57 g/mol
Exact Mass581.22
IUPAC NameN-[4-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-dichlorophenyl)butyl]-N-(2-hydroxyethyl)benzamide
SMILESCC(=O)NC1(c2ccccc2)CCN(CCC(CN(CCO)C(=O)c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C32H37Cl2N3O3/c1-24(39)35-32(28-10-6-3-7-11-28)15-18-36(19-16-32)17-14-27(26-12-13-29(33)30(34)22-26)23-37(20-21-38)31(40)25-8-4-2-5-9-25/h2-13,22,27,38H,14-21,23H2,1H3,(H,35,39)
InChIKeyMGXDWODZPGXYRI-UHFFFAOYSA-N
XLogP5.73
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.57
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-dichlorophenyl)butyl]-N-(2-hydroxyethyl)benzamide?
The IUPAC name of N-[4-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-dichlorophenyl)butyl]-N-(2-hydroxyethyl)benzamide (CID 15296471) is N-[4-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-dichlorophenyl)butyl]-N-(2-hydroxyethyl)benzamide.
What is the SMILES notation for N-[4-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-dichlorophenyl)butyl]-N-(2-hydroxyethyl)benzamide?
The canonical SMILES for N-[4-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-dichlorophenyl)butyl]-N-(2-hydroxyethyl)benzamide is CC(=O)NC1(c2ccccc2)CCN(CCC(CN(CCO)C(=O)c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of N-[4-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-dichlorophenyl)butyl]-N-(2-hydroxyethyl)benzamide?
The InChIKey is MGXDWODZPGXYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37Cl2N3O3/c1-24(39)35-32(28-10-6-3-7-11-28)15-18-36(19-16-32)17-14-27(26-12-13-29(33)30(34)22-26)23-37(20-21-38)31(40)25-8-4-2-5-9-25/h2-13,22,27,38H,14-21,23H2,1H3,(H,35,39).
What are the key properties of N-[4-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-dichlorophenyl)butyl]-N-(2-hydroxyethyl)benzamide?
N-[4-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-dichlorophenyl)butyl]-N-(2-hydroxyethyl)benzamide has a molecular weight of 582.57 g/mol, XLogP of 5.73, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-dichlorophenyl)butyl]-N-(2-hydroxyethyl)benzamide is sourced from PubChem (CID 15296471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).