4-[2-(4-chlorophenyl)acetyl]-N-[[2-(ethoxymethyl)phenyl]methyl]piperazine-1-carboxamide

C23H28ClN3O3 — CID 78891360

IUPAC4-[2-(4-chlorophenyl)acetyl]-N-[[2-(ethoxymethyl)phenyl]methyl]piperazine-1-carboxamide
SMILESCCOCc1ccccc1CNC(=O)N1CCN(C(=O)Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H28ClN3O3/c1-2-30-17-20-6-4-3-5-19(20)16-25-23(29)27-13-11-26(12-14-27)22(28)15-18-7-9-21(24)10-8-18/h3-10H,2,11-17H2,1H3,(H,25,29)
InChIKeyCZQQCWIOAUNWSI-UHFFFAOYSA-N
MW429.95 g/mol
LogP3.47
Rot. Bonds7

About 4-[2-(4-chlorophenyl)acetyl]-N-[[2-(ethoxymethyl)phenyl]methyl]piperazine-1-carboxamide

4-[2-(4-chlorophenyl)acetyl]-N-[[2-(ethoxymethyl)phenyl]methyl]piperazine-1-carboxamide (PubChem CID 78891360) has the molecular formula C23H28ClN3O3 and a molecular weight of 429.95 g/mol. Its IUPAC name is 4-[2-(4-chlorophenyl)acetyl]-N-[[2-(ethoxymethyl)phenyl]methyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-(4-chlorophenyl)acetyl]-N-[[2-(ethoxymethyl)phenyl]methyl]piperazine-1-carboxamide
PubChem CID78891360
Molecular FormulaC23H28ClN3O3
Molecular Weight429.95 g/mol
Exact Mass429.18
IUPAC Name4-[2-(4-chlorophenyl)acetyl]-N-[[2-(ethoxymethyl)phenyl]methyl]piperazine-1-carboxamide
SMILESCCOCc1ccccc1CNC(=O)N1CCN(C(=O)Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H28ClN3O3/c1-2-30-17-20-6-4-3-5-19(20)16-25-23(29)27-13-11-26(12-14-27)22(28)15-18-7-9-21(24)10-8-18/h3-10H,2,11-17H2,1H3,(H,25,29)
InChIKeyCZQQCWIOAUNWSI-UHFFFAOYSA-N
XLogP3.47
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.95
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chlorophenyl)acetyl]-N-[[2-(ethoxymethyl)phenyl]methyl]piperazine-1-carboxamide?
The IUPAC name of 4-[2-(4-chlorophenyl)acetyl]-N-[[2-(ethoxymethyl)phenyl]methyl]piperazine-1-carboxamide (CID 78891360) is 4-[2-(4-chlorophenyl)acetyl]-N-[[2-(ethoxymethyl)phenyl]methyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[2-(4-chlorophenyl)acetyl]-N-[[2-(ethoxymethyl)phenyl]methyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[2-(4-chlorophenyl)acetyl]-N-[[2-(ethoxymethyl)phenyl]methyl]piperazine-1-carboxamide is CCOCc1ccccc1CNC(=O)N1CCN(C(=O)Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 4-[2-(4-chlorophenyl)acetyl]-N-[[2-(ethoxymethyl)phenyl]methyl]piperazine-1-carboxamide?
The InChIKey is CZQQCWIOAUNWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O3/c1-2-30-17-20-6-4-3-5-19(20)16-25-23(29)27-13-11-26(12-14-27)22(28)15-18-7-9-21(24)10-8-18/h3-10H,2,11-17H2,1H3,(H,25,29).
What are the key properties of 4-[2-(4-chlorophenyl)acetyl]-N-[[2-(ethoxymethyl)phenyl]methyl]piperazine-1-carboxamide?
4-[2-(4-chlorophenyl)acetyl]-N-[[2-(ethoxymethyl)phenyl]methyl]piperazine-1-carboxamide has a molecular weight of 429.95 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chlorophenyl)acetyl]-N-[[2-(ethoxymethyl)phenyl]methyl]piperazine-1-carboxamide is sourced from PubChem (CID 78891360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).