N-[2-(4-cyclohexylpiperazin-1-yl)-2-(2-methoxyphenyl)ethyl]-2-(3,4-dichlorophenyl)acetamide

C27H35Cl2N3O2 — CID 21256636

IUPACN-[2-(4-cyclohexylpiperazin-1-yl)-2-(2-methoxyphenyl)ethyl]-2-(3,4-dichlorophenyl)acetamide
SMILESCOc1ccccc1C(CNC(=O)Cc1ccc(Cl)c(Cl)c1)N1CCN(C2CCCCC2)CC1
InChIInChI=1S/C27H35Cl2N3O2/c1-34-26-10-6-5-9-22(26)25(19-30-27(33)18-20-11-12-23(28)24(29)17-20)32-15-13-31(14-16-32)21-7-3-2-4-8-21/h5-6,9-12,17,21,25H,2-4,7-8,13-16,18-19H2,1H3,(H,30,33)
InChIKeyPSQJTKUPFCWUEO-UHFFFAOYSA-N
MW504.50 g/mol
LogP5.35
Rot. Bonds8

About N-[2-(4-cyclohexylpiperazin-1-yl)-2-(2-methoxyphenyl)ethyl]-2-(3,4-dichlorophenyl)acetamide

N-[2-(4-cyclohexylpiperazin-1-yl)-2-(2-methoxyphenyl)ethyl]-2-(3,4-dichlorophenyl)acetamide (PubChem CID 21256636) has the molecular formula C27H35Cl2N3O2 and a molecular weight of 504.50 g/mol. Its IUPAC name is N-[2-(4-cyclohexylpiperazin-1-yl)-2-(2-methoxyphenyl)ethyl]-2-(3,4-dichlorophenyl)acetamide.

Molecular Properties

Compound NameN-[2-(4-cyclohexylpiperazin-1-yl)-2-(2-methoxyphenyl)ethyl]-2-(3,4-dichlorophenyl)acetamide
PubChem CID21256636
Molecular FormulaC27H35Cl2N3O2
Molecular Weight504.50 g/mol
Exact Mass503.21
IUPAC NameN-[2-(4-cyclohexylpiperazin-1-yl)-2-(2-methoxyphenyl)ethyl]-2-(3,4-dichlorophenyl)acetamide
SMILESCOc1ccccc1C(CNC(=O)Cc1ccc(Cl)c(Cl)c1)N1CCN(C2CCCCC2)CC1
InChIInChI=1S/C27H35Cl2N3O2/c1-34-26-10-6-5-9-22(26)25(19-30-27(33)18-20-11-12-23(28)24(29)17-20)32-15-13-31(14-16-32)21-7-3-2-4-8-21/h5-6,9-12,17,21,25H,2-4,7-8,13-16,18-19H2,1H3,(H,30,33)
InChIKeyPSQJTKUPFCWUEO-UHFFFAOYSA-N
XLogP5.35
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.50
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-cyclohexylpiperazin-1-yl)-2-(2-methoxyphenyl)ethyl]-2-(3,4-dichlorophenyl)acetamide?
The IUPAC name of N-[2-(4-cyclohexylpiperazin-1-yl)-2-(2-methoxyphenyl)ethyl]-2-(3,4-dichlorophenyl)acetamide (CID 21256636) is N-[2-(4-cyclohexylpiperazin-1-yl)-2-(2-methoxyphenyl)ethyl]-2-(3,4-dichlorophenyl)acetamide.
What is the SMILES notation for N-[2-(4-cyclohexylpiperazin-1-yl)-2-(2-methoxyphenyl)ethyl]-2-(3,4-dichlorophenyl)acetamide?
The canonical SMILES for N-[2-(4-cyclohexylpiperazin-1-yl)-2-(2-methoxyphenyl)ethyl]-2-(3,4-dichlorophenyl)acetamide is COc1ccccc1C(CNC(=O)Cc1ccc(Cl)c(Cl)c1)N1CCN(C2CCCCC2)CC1.
What is the InChIKey of N-[2-(4-cyclohexylpiperazin-1-yl)-2-(2-methoxyphenyl)ethyl]-2-(3,4-dichlorophenyl)acetamide?
The InChIKey is PSQJTKUPFCWUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35Cl2N3O2/c1-34-26-10-6-5-9-22(26)25(19-30-27(33)18-20-11-12-23(28)24(29)17-20)32-15-13-31(14-16-32)21-7-3-2-4-8-21/h5-6,9-12,17,21,25H,2-4,7-8,13-16,18-19H2,1H3,(H,30,33).
What are the key properties of N-[2-(4-cyclohexylpiperazin-1-yl)-2-(2-methoxyphenyl)ethyl]-2-(3,4-dichlorophenyl)acetamide?
N-[2-(4-cyclohexylpiperazin-1-yl)-2-(2-methoxyphenyl)ethyl]-2-(3,4-dichlorophenyl)acetamide has a molecular weight of 504.50 g/mol, XLogP of 5.35, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-cyclohexylpiperazin-1-yl)-2-(2-methoxyphenyl)ethyl]-2-(3,4-dichlorophenyl)acetamide is sourced from PubChem (CID 21256636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).