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

C30H33Cl2N3O2 — CID 139692332

IUPAC2-[4-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-dichlorophenyl)butyl]benzamide
SMILESCC(=O)NC1(c2ccccc2)CCN(CCC(Cc2ccccc2C(N)=O)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C30H33Cl2N3O2/c1-21(36)34-30(25-8-3-2-4-9-25)14-17-35(18-15-30)16-13-23(22-11-12-27(31)28(32)20-22)19-24-7-5-6-10-26(24)29(33)37/h2-12,20,23H,13-19H2,1H3,(H2,33,37)(H,34,36)
InChIKeyQTIYBWUXRIPYEC-UHFFFAOYSA-N
MW538.52 g/mol
LogP5.94
Rot. Bonds9

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

2-[4-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-dichlorophenyl)butyl]benzamide (PubChem CID 139692332) has the molecular formula C30H33Cl2N3O2 and a molecular weight of 538.52 g/mol. Its IUPAC name is 2-[4-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-dichlorophenyl)butyl]benzamide.

Molecular Properties

Compound Name2-[4-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-dichlorophenyl)butyl]benzamide
PubChem CID139692332
Molecular FormulaC30H33Cl2N3O2
Molecular Weight538.52 g/mol
Exact Mass537.19
IUPAC Name2-[4-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-dichlorophenyl)butyl]benzamide
SMILESCC(=O)NC1(c2ccccc2)CCN(CCC(Cc2ccccc2C(N)=O)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C30H33Cl2N3O2/c1-21(36)34-30(25-8-3-2-4-9-25)14-17-35(18-15-30)16-13-23(22-11-12-27(31)28(32)20-22)19-24-7-5-6-10-26(24)29(33)37/h2-12,20,23H,13-19H2,1H3,(H2,33,37)(H,34,36)
InChIKeyQTIYBWUXRIPYEC-UHFFFAOYSA-N
XLogP5.94
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.52
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-dichlorophenyl)butyl]benzamide?
The IUPAC name of 2-[4-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-dichlorophenyl)butyl]benzamide (CID 139692332) is 2-[4-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-dichlorophenyl)butyl]benzamide.
What is the SMILES notation for 2-[4-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-dichlorophenyl)butyl]benzamide?
The canonical SMILES for 2-[4-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-dichlorophenyl)butyl]benzamide is CC(=O)NC1(c2ccccc2)CCN(CCC(Cc2ccccc2C(N)=O)c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 2-[4-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-dichlorophenyl)butyl]benzamide?
The InChIKey is QTIYBWUXRIPYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33Cl2N3O2/c1-21(36)34-30(25-8-3-2-4-9-25)14-17-35(18-15-30)16-13-23(22-11-12-27(31)28(32)20-22)19-24-7-5-6-10-26(24)29(33)37/h2-12,20,23H,13-19H2,1H3,(H2,33,37)(H,34,36).
What are the key properties of 2-[4-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-dichlorophenyl)butyl]benzamide?
2-[4-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-dichlorophenyl)butyl]benzamide has a molecular weight of 538.52 g/mol, XLogP of 5.94, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-dichlorophenyl)butyl]benzamide is sourced from PubChem (CID 139692332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).