N-[2-[2-(4-acetamido-4-phenylpiperidin-1-yl)ethoxy]-2-(3,4-dichlorophenyl)ethyl]-N-methylbenzamide

C31H35Cl2N3O3 — CID 15346933

IUPACN-[2-[2-(4-acetamido-4-phenylpiperidin-1-yl)ethoxy]-2-(3,4-dichlorophenyl)ethyl]-N-methylbenzamide
SMILESCC(=O)NC1(c2ccccc2)CCN(CCOC(CN(C)C(=O)c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C31H35Cl2N3O3/c1-23(37)34-31(26-11-7-4-8-12-26)15-17-36(18-16-31)19-20-39-29(25-13-14-27(32)28(33)21-25)22-35(2)30(38)24-9-5-3-6-10-24/h3-14,21,29H,15-20,22H2,1-2H3,(H,34,37)
InChIKeyBUEFHJZXDLZVRZ-UHFFFAOYSA-N
MW568.55 g/mol
LogP5.95
Rot. Bonds10

About N-[2-[2-(4-acetamido-4-phenylpiperidin-1-yl)ethoxy]-2-(3,4-dichlorophenyl)ethyl]-N-methylbenzamide

N-[2-[2-(4-acetamido-4-phenylpiperidin-1-yl)ethoxy]-2-(3,4-dichlorophenyl)ethyl]-N-methylbenzamide (PubChem CID 15346933) has the molecular formula C31H35Cl2N3O3 and a molecular weight of 568.55 g/mol. Its IUPAC name is N-[2-[2-(4-acetamido-4-phenylpiperidin-1-yl)ethoxy]-2-(3,4-dichlorophenyl)ethyl]-N-methylbenzamide.

Molecular Properties

Compound NameN-[2-[2-(4-acetamido-4-phenylpiperidin-1-yl)ethoxy]-2-(3,4-dichlorophenyl)ethyl]-N-methylbenzamide
PubChem CID15346933
Molecular FormulaC31H35Cl2N3O3
Molecular Weight568.55 g/mol
Exact Mass567.21
IUPAC NameN-[2-[2-(4-acetamido-4-phenylpiperidin-1-yl)ethoxy]-2-(3,4-dichlorophenyl)ethyl]-N-methylbenzamide
SMILESCC(=O)NC1(c2ccccc2)CCN(CCOC(CN(C)C(=O)c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C31H35Cl2N3O3/c1-23(37)34-31(26-11-7-4-8-12-26)15-17-36(18-16-31)19-20-39-29(25-13-14-27(32)28(33)21-25)22-35(2)30(38)24-9-5-3-6-10-24/h3-14,21,29H,15-20,22H2,1-2H3,(H,34,37)
InChIKeyBUEFHJZXDLZVRZ-UHFFFAOYSA-N
XLogP5.95
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.55
LogP ≤ 55.95
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)ethoxy]-2-(3,4-dichlorophenyl)ethyl]-N-methylbenzamide?
The IUPAC name of N-[2-[2-(4-acetamido-4-phenylpiperidin-1-yl)ethoxy]-2-(3,4-dichlorophenyl)ethyl]-N-methylbenzamide (CID 15346933) is N-[2-[2-(4-acetamido-4-phenylpiperidin-1-yl)ethoxy]-2-(3,4-dichlorophenyl)ethyl]-N-methylbenzamide.
What is the SMILES notation for N-[2-[2-(4-acetamido-4-phenylpiperidin-1-yl)ethoxy]-2-(3,4-dichlorophenyl)ethyl]-N-methylbenzamide?
The canonical SMILES for N-[2-[2-(4-acetamido-4-phenylpiperidin-1-yl)ethoxy]-2-(3,4-dichlorophenyl)ethyl]-N-methylbenzamide is CC(=O)NC1(c2ccccc2)CCN(CCOC(CN(C)C(=O)c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of N-[2-[2-(4-acetamido-4-phenylpiperidin-1-yl)ethoxy]-2-(3,4-dichlorophenyl)ethyl]-N-methylbenzamide?
The InChIKey is BUEFHJZXDLZVRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35Cl2N3O3/c1-23(37)34-31(26-11-7-4-8-12-26)15-17-36(18-16-31)19-20-39-29(25-13-14-27(32)28(33)21-25)22-35(2)30(38)24-9-5-3-6-10-24/h3-14,21,29H,15-20,22H2,1-2H3,(H,34,37).
What are the key properties of N-[2-[2-(4-acetamido-4-phenylpiperidin-1-yl)ethoxy]-2-(3,4-dichlorophenyl)ethyl]-N-methylbenzamide?
N-[2-[2-(4-acetamido-4-phenylpiperidin-1-yl)ethoxy]-2-(3,4-dichlorophenyl)ethyl]-N-methylbenzamide has a molecular weight of 568.55 g/mol, XLogP of 5.95, 10 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)ethoxy]-2-(3,4-dichlorophenyl)ethyl]-N-methylbenzamide is sourced from PubChem (CID 15346933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).