2-(1-adamantyl)-N-[2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]acetamide

C25H33Cl2N3O2 — CID 71262875

IUPAC2-(1-adamantyl)-N-[2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]acetamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)NCC(=O)N1CCN(Cc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C25H33Cl2N3O2/c26-21-2-1-20(22(27)10-21)16-29-3-5-30(6-4-29)24(32)15-28-23(31)14-25-11-17-7-18(12-25)9-19(8-17)13-25/h1-2,10,17-19H,3-9,11-16H2,(H,28,31)
InChIKeyKWCYHULBVJSDFF-UHFFFAOYSA-N
MW478.46 g/mol
LogP4.36
Rot. Bonds6

About 2-(1-adamantyl)-N-[2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]acetamide

2-(1-adamantyl)-N-[2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]acetamide (PubChem CID 71262875) has the molecular formula C25H33Cl2N3O2 and a molecular weight of 478.46 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]acetamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-[2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]acetamide
PubChem CID71262875
Molecular FormulaC25H33Cl2N3O2
Molecular Weight478.46 g/mol
Exact Mass477.19
IUPAC Name2-(1-adamantyl)-N-[2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]acetamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)NCC(=O)N1CCN(Cc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C25H33Cl2N3O2/c26-21-2-1-20(22(27)10-21)16-29-3-5-30(6-4-29)24(32)15-28-23(31)14-25-11-17-7-18(12-25)9-19(8-17)13-25/h1-2,10,17-19H,3-9,11-16H2,(H,28,31)
InChIKeyKWCYHULBVJSDFF-UHFFFAOYSA-N
XLogP4.36
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.46
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-[2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]acetamide?
The IUPAC name of 2-(1-adamantyl)-N-[2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]acetamide (CID 71262875) is 2-(1-adamantyl)-N-[2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]acetamide.
What is the SMILES notation for 2-(1-adamantyl)-N-[2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]acetamide?
The canonical SMILES for 2-(1-adamantyl)-N-[2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]acetamide is O=C(CC12CC3CC(CC(C3)C1)C2)NCC(=O)N1CCN(Cc2ccc(Cl)cc2Cl)CC1.
What is the InChIKey of 2-(1-adamantyl)-N-[2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]acetamide?
The InChIKey is KWCYHULBVJSDFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33Cl2N3O2/c26-21-2-1-20(22(27)10-21)16-29-3-5-30(6-4-29)24(32)15-28-23(31)14-25-11-17-7-18(12-25)9-19(8-17)13-25/h1-2,10,17-19H,3-9,11-16H2,(H,28,31).
What are the key properties of 2-(1-adamantyl)-N-[2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]acetamide?
2-(1-adamantyl)-N-[2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]acetamide has a molecular weight of 478.46 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N-[2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]acetamide is sourced from PubChem (CID 71262875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).