2-[5-chloro-2-(4-chlorophenoxy)-N-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]anilino]-N-(2-pyrrolidin-1-ylethyl)acetamide

C33H38Cl2N4O3 — CID 118710208

IUPAC2-[5-chloro-2-(4-chlorophenoxy)-N-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]anilino]-N-(2-pyrrolidin-1-ylethyl)acetamide
SMILESO=C(CN(CC(=O)N1CCC(c2ccccc2)CC1)c1cc(Cl)ccc1Oc1ccc(Cl)cc1)NCCN1CCCC1
InChIInChI=1S/C33H38Cl2N4O3/c34-27-8-11-29(12-9-27)42-31-13-10-28(35)22-30(31)39(23-32(40)36-16-21-37-17-4-5-18-37)24-33(41)38-19-14-26(15-20-38)25-6-2-1-3-7-25/h1-3,6-13,22,26H,4-5,14-21,23-24H2,(H,36,40)
InChIKeyKHJRVIYMDMYOJV-UHFFFAOYSA-N
MW609.60 g/mol
LogP6.21
Rot. Bonds11

About 2-[5-chloro-2-(4-chlorophenoxy)-N-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]anilino]-N-(2-pyrrolidin-1-ylethyl)acetamide

2-[5-chloro-2-(4-chlorophenoxy)-N-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]anilino]-N-(2-pyrrolidin-1-ylethyl)acetamide (PubChem CID 118710208) has the molecular formula C33H38Cl2N4O3 and a molecular weight of 609.60 g/mol. Its IUPAC name is 2-[5-chloro-2-(4-chlorophenoxy)-N-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]anilino]-N-(2-pyrrolidin-1-ylethyl)acetamide.

Molecular Properties

Compound Name2-[5-chloro-2-(4-chlorophenoxy)-N-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]anilino]-N-(2-pyrrolidin-1-ylethyl)acetamide
PubChem CID118710208
Molecular FormulaC33H38Cl2N4O3
Molecular Weight609.60 g/mol
Exact Mass608.23
IUPAC Name2-[5-chloro-2-(4-chlorophenoxy)-N-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]anilino]-N-(2-pyrrolidin-1-ylethyl)acetamide
SMILESO=C(CN(CC(=O)N1CCC(c2ccccc2)CC1)c1cc(Cl)ccc1Oc1ccc(Cl)cc1)NCCN1CCCC1
InChIInChI=1S/C33H38Cl2N4O3/c34-27-8-11-29(12-9-27)42-31-13-10-28(35)22-30(31)39(23-32(40)36-16-21-37-17-4-5-18-37)24-33(41)38-19-14-26(15-20-38)25-6-2-1-3-7-25/h1-3,6-13,22,26H,4-5,14-21,23-24H2,(H,36,40)
InChIKeyKHJRVIYMDMYOJV-UHFFFAOYSA-N
XLogP6.21
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.60
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-(4-chlorophenoxy)-N-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]anilino]-N-(2-pyrrolidin-1-ylethyl)acetamide?
The IUPAC name of 2-[5-chloro-2-(4-chlorophenoxy)-N-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]anilino]-N-(2-pyrrolidin-1-ylethyl)acetamide (CID 118710208) is 2-[5-chloro-2-(4-chlorophenoxy)-N-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]anilino]-N-(2-pyrrolidin-1-ylethyl)acetamide.
What is the SMILES notation for 2-[5-chloro-2-(4-chlorophenoxy)-N-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]anilino]-N-(2-pyrrolidin-1-ylethyl)acetamide?
The canonical SMILES for 2-[5-chloro-2-(4-chlorophenoxy)-N-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]anilino]-N-(2-pyrrolidin-1-ylethyl)acetamide is O=C(CN(CC(=O)N1CCC(c2ccccc2)CC1)c1cc(Cl)ccc1Oc1ccc(Cl)cc1)NCCN1CCCC1.
What is the InChIKey of 2-[5-chloro-2-(4-chlorophenoxy)-N-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]anilino]-N-(2-pyrrolidin-1-ylethyl)acetamide?
The InChIKey is KHJRVIYMDMYOJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38Cl2N4O3/c34-27-8-11-29(12-9-27)42-31-13-10-28(35)22-30(31)39(23-32(40)36-16-21-37-17-4-5-18-37)24-33(41)38-19-14-26(15-20-38)25-6-2-1-3-7-25/h1-3,6-13,22,26H,4-5,14-21,23-24H2,(H,36,40).
What are the key properties of 2-[5-chloro-2-(4-chlorophenoxy)-N-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]anilino]-N-(2-pyrrolidin-1-ylethyl)acetamide?
2-[5-chloro-2-(4-chlorophenoxy)-N-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]anilino]-N-(2-pyrrolidin-1-ylethyl)acetamide has a molecular weight of 609.60 g/mol, XLogP of 6.21, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-(4-chlorophenoxy)-N-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]anilino]-N-(2-pyrrolidin-1-ylethyl)acetamide is sourced from PubChem (CID 118710208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).