2-(1-adamantyl)-N-[2-[4-[(5-chloro-2-hydroxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]acetamide

C25H34ClN3O3 — CID 145964515

IUPAC2-(1-adamantyl)-N-[2-[4-[(5-chloro-2-hydroxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]acetamide
SMILESC1CN(CCN1CC2=C(C=CC(=C2)Cl)O)C(=O)CNC(=O)CC34CC5CC(C3)CC(C5)C4
InChIInChI=1S/C25H34ClN3O3/c26-21-1-2-22(30)20(10-21)16-28-3-5-29(6-4-28)24(32)15-27-23(31)14-25-11-17-7-18(12-25)9-19(8-17)13-25/h1-2,10,17-19,30H,3-9,11-16H2,(H,27,31)
InChIKeyIDCMKWHHCCLELO-UHFFFAOYSA-N
MW460.00 g/mol
LogP4.00
Rot. Bonds6

About 2-(1-adamantyl)-N-[2-[4-[(5-chloro-2-hydroxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]acetamide

2-(1-adamantyl)-N-[2-[4-[(5-chloro-2-hydroxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]acetamide (PubChem CID 145964515) has the molecular formula C25H34ClN3O3 and a molecular weight of 460.00 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[2-[4-[(5-chloro-2-hydroxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]acetamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-[2-[4-[(5-chloro-2-hydroxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]acetamide
PubChem CID145964515
Molecular FormulaC25H34ClN3O3
Molecular Weight460.00 g/mol
Exact Mass459.23
IUPAC Name2-(1-adamantyl)-N-[2-[4-[(5-chloro-2-hydroxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]acetamide
SMILESC1CN(CCN1CC2=C(C=CC(=C2)Cl)O)C(=O)CNC(=O)CC34CC5CC(C3)CC(C5)C4
InChIInChI=1S/C25H34ClN3O3/c26-21-1-2-22(30)20(10-21)16-28-3-5-29(6-4-28)24(32)15-27-23(31)14-25-11-17-7-18(12-25)9-19(8-17)13-25/h1-2,10,17-19,30H,3-9,11-16H2,(H,27,31)
InChIKeyIDCMKWHHCCLELO-UHFFFAOYSA-N
XLogP4.00
TPSA72.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity667

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.00
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-[2-[4-[(5-chloro-2-hydroxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]acetamide?
The IUPAC name of 2-(1-adamantyl)-N-[2-[4-[(5-chloro-2-hydroxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]acetamide (CID 145964515) is 2-(1-adamantyl)-N-[2-[4-[(5-chloro-2-hydroxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]acetamide.
What is the SMILES notation for 2-(1-adamantyl)-N-[2-[4-[(5-chloro-2-hydroxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]acetamide?
The canonical SMILES for 2-(1-adamantyl)-N-[2-[4-[(5-chloro-2-hydroxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]acetamide is C1CN(CCN1CC2=C(C=CC(=C2)Cl)O)C(=O)CNC(=O)CC34CC5CC(C3)CC(C5)C4.
What is the InChIKey of 2-(1-adamantyl)-N-[2-[4-[(5-chloro-2-hydroxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]acetamide?
The InChIKey is IDCMKWHHCCLELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34ClN3O3/c26-21-1-2-22(30)20(10-21)16-28-3-5-29(6-4-28)24(32)15-27-23(31)14-25-11-17-7-18(12-25)9-19(8-17)13-25/h1-2,10,17-19,30H,3-9,11-16H2,(H,27,31).
What are the key properties of 2-(1-adamantyl)-N-[2-[4-[(5-chloro-2-hydroxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]acetamide?
2-(1-adamantyl)-N-[2-[4-[(5-chloro-2-hydroxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]acetamide has a molecular weight of 460.00 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N-[2-[4-[(5-chloro-2-hydroxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]acetamide is sourced from PubChem (CID 145964515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).