1-adamantyl-[4-(2-amino-5-chlorophenyl)piperazin-1-yl]methanone

C21H28ClN3O — CID 166177009

IUPAC1-adamantyl-[4-(2-amino-5-chlorophenyl)piperazin-1-yl]methanone
SMILESNc1ccc(Cl)cc1N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C21H28ClN3O/c22-17-1-2-18(23)19(10-17)24-3-5-25(6-4-24)20(26)21-11-14-7-15(12-21)9-16(8-14)13-21/h1-2,10,14-16H,3-9,11-13,23H2
InChIKeySNWNZTLWPJKTEO-UHFFFAOYSA-N
MW373.93 g/mol
LogP3.79
Rot. Bonds2

About 1-adamantyl-[4-(2-amino-5-chlorophenyl)piperazin-1-yl]methanone

1-adamantyl-[4-(2-amino-5-chlorophenyl)piperazin-1-yl]methanone (PubChem CID 166177009) has the molecular formula C21H28ClN3O and a molecular weight of 373.93 g/mol. Its IUPAC name is 1-adamantyl-[4-(2-amino-5-chlorophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name1-adamantyl-[4-(2-amino-5-chlorophenyl)piperazin-1-yl]methanone
PubChem CID166177009
Molecular FormulaC21H28ClN3O
Molecular Weight373.93 g/mol
Exact Mass373.19
IUPAC Name1-adamantyl-[4-(2-amino-5-chlorophenyl)piperazin-1-yl]methanone
SMILESNc1ccc(Cl)cc1N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C21H28ClN3O/c22-17-1-2-18(23)19(10-17)24-3-5-25(6-4-24)20(26)21-11-14-7-15(12-21)9-16(8-14)13-21/h1-2,10,14-16H,3-9,11-13,23H2
InChIKeySNWNZTLWPJKTEO-UHFFFAOYSA-N
XLogP3.79
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.93
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-adamantyl-[4-(2-amino-5-chlorophenyl)piperazin-1-yl]methanone?
The IUPAC name of 1-adamantyl-[4-(2-amino-5-chlorophenyl)piperazin-1-yl]methanone (CID 166177009) is 1-adamantyl-[4-(2-amino-5-chlorophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for 1-adamantyl-[4-(2-amino-5-chlorophenyl)piperazin-1-yl]methanone?
The canonical SMILES for 1-adamantyl-[4-(2-amino-5-chlorophenyl)piperazin-1-yl]methanone is Nc1ccc(Cl)cc1N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1.
What is the InChIKey of 1-adamantyl-[4-(2-amino-5-chlorophenyl)piperazin-1-yl]methanone?
The InChIKey is SNWNZTLWPJKTEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN3O/c22-17-1-2-18(23)19(10-17)24-3-5-25(6-4-24)20(26)21-11-14-7-15(12-21)9-16(8-14)13-21/h1-2,10,14-16H,3-9,11-13,23H2.
What are the key properties of 1-adamantyl-[4-(2-amino-5-chlorophenyl)piperazin-1-yl]methanone?
1-adamantyl-[4-(2-amino-5-chlorophenyl)piperazin-1-yl]methanone has a molecular weight of 373.93 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl-[4-(2-amino-5-chlorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 166177009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).