N-[2-(3,4-dichlorophenyl)-2-(4-hydroxy-4-phenylpiperidin-1-yl)ethyl]-N-methyl-2-(3-propan-2-yloxyphenyl)acetamide

C31H36Cl2N2O3 — CID 15434908

IUPACN-[2-(3,4-dichlorophenyl)-2-(4-hydroxy-4-phenylpiperidin-1-yl)ethyl]-N-methyl-2-(3-propan-2-yloxyphenyl)acetamide
SMILESCC(C)Oc1cccc(CC(=O)N(C)CC(c2ccc(Cl)c(Cl)c2)N2CCC(O)(c3ccccc3)CC2)c1
InChIInChI=1S/C31H36Cl2N2O3/c1-22(2)38-26-11-7-8-23(18-26)19-30(36)34(3)21-29(24-12-13-27(32)28(33)20-24)35-16-14-31(37,15-17-35)25-9-5-4-6-10-25/h4-13,18,20,22,29,37H,14-17,19,21H2,1-3H3
InChIKeyILHIEMYAZUWTNV-UHFFFAOYSA-N
MW555.55 g/mol
LogP6.51
Rot. Bonds9

About N-[2-(3,4-dichlorophenyl)-2-(4-hydroxy-4-phenylpiperidin-1-yl)ethyl]-N-methyl-2-(3-propan-2-yloxyphenyl)acetamide

N-[2-(3,4-dichlorophenyl)-2-(4-hydroxy-4-phenylpiperidin-1-yl)ethyl]-N-methyl-2-(3-propan-2-yloxyphenyl)acetamide (PubChem CID 15434908) has the molecular formula C31H36Cl2N2O3 and a molecular weight of 555.55 g/mol. Its IUPAC name is N-[2-(3,4-dichlorophenyl)-2-(4-hydroxy-4-phenylpiperidin-1-yl)ethyl]-N-methyl-2-(3-propan-2-yloxyphenyl)acetamide.

Molecular Properties

Compound NameN-[2-(3,4-dichlorophenyl)-2-(4-hydroxy-4-phenylpiperidin-1-yl)ethyl]-N-methyl-2-(3-propan-2-yloxyphenyl)acetamide
PubChem CID15434908
Molecular FormulaC31H36Cl2N2O3
Molecular Weight555.55 g/mol
Exact Mass554.21
IUPAC NameN-[2-(3,4-dichlorophenyl)-2-(4-hydroxy-4-phenylpiperidin-1-yl)ethyl]-N-methyl-2-(3-propan-2-yloxyphenyl)acetamide
SMILESCC(C)Oc1cccc(CC(=O)N(C)CC(c2ccc(Cl)c(Cl)c2)N2CCC(O)(c3ccccc3)CC2)c1
InChIInChI=1S/C31H36Cl2N2O3/c1-22(2)38-26-11-7-8-23(18-26)19-30(36)34(3)21-29(24-12-13-27(32)28(33)20-24)35-16-14-31(37,15-17-35)25-9-5-4-6-10-25/h4-13,18,20,22,29,37H,14-17,19,21H2,1-3H3
InChIKeyILHIEMYAZUWTNV-UHFFFAOYSA-N
XLogP6.51
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.55
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dichlorophenyl)-2-(4-hydroxy-4-phenylpiperidin-1-yl)ethyl]-N-methyl-2-(3-propan-2-yloxyphenyl)acetamide?
The IUPAC name of N-[2-(3,4-dichlorophenyl)-2-(4-hydroxy-4-phenylpiperidin-1-yl)ethyl]-N-methyl-2-(3-propan-2-yloxyphenyl)acetamide (CID 15434908) is N-[2-(3,4-dichlorophenyl)-2-(4-hydroxy-4-phenylpiperidin-1-yl)ethyl]-N-methyl-2-(3-propan-2-yloxyphenyl)acetamide.
What is the SMILES notation for N-[2-(3,4-dichlorophenyl)-2-(4-hydroxy-4-phenylpiperidin-1-yl)ethyl]-N-methyl-2-(3-propan-2-yloxyphenyl)acetamide?
The canonical SMILES for N-[2-(3,4-dichlorophenyl)-2-(4-hydroxy-4-phenylpiperidin-1-yl)ethyl]-N-methyl-2-(3-propan-2-yloxyphenyl)acetamide is CC(C)Oc1cccc(CC(=O)N(C)CC(c2ccc(Cl)c(Cl)c2)N2CCC(O)(c3ccccc3)CC2)c1.
What is the InChIKey of N-[2-(3,4-dichlorophenyl)-2-(4-hydroxy-4-phenylpiperidin-1-yl)ethyl]-N-methyl-2-(3-propan-2-yloxyphenyl)acetamide?
The InChIKey is ILHIEMYAZUWTNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36Cl2N2O3/c1-22(2)38-26-11-7-8-23(18-26)19-30(36)34(3)21-29(24-12-13-27(32)28(33)20-24)35-16-14-31(37,15-17-35)25-9-5-4-6-10-25/h4-13,18,20,22,29,37H,14-17,19,21H2,1-3H3.
What are the key properties of N-[2-(3,4-dichlorophenyl)-2-(4-hydroxy-4-phenylpiperidin-1-yl)ethyl]-N-methyl-2-(3-propan-2-yloxyphenyl)acetamide?
N-[2-(3,4-dichlorophenyl)-2-(4-hydroxy-4-phenylpiperidin-1-yl)ethyl]-N-methyl-2-(3-propan-2-yloxyphenyl)acetamide has a molecular weight of 555.55 g/mol, XLogP of 6.51, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dichlorophenyl)-2-(4-hydroxy-4-phenylpiperidin-1-yl)ethyl]-N-methyl-2-(3-propan-2-yloxyphenyl)acetamide is sourced from PubChem (CID 15434908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).