2-(1-adamantyl)-N-[2-methyl-5-[3-(methylamino)propoxy]phenyl]acetamide;hydrochloride

C23H35ClN2O2 — CID 131722598

IUPAC2-(1-adamantyl)-N-[2-methyl-5-[3-(methylamino)propoxy]phenyl]acetamide;hydrochloride
SMILESCNCCCOc1ccc(C)c(NC(=O)CC23CC4CC(CC(C4)C2)C3)c1.Cl
InChIInChI=1S/C23H34N2O2.ClH/c1-16-4-5-20(27-7-3-6-24-2)11-21(16)25-22(26)15-23-12-17-8-18(13-23)10-19(9-17)14-23;/h4-5,11,17-19,24H,3,6-10,12-15H2,1-2H3,(H,25,26);1H
InChIKeyPAVINORDUJRRPZ-UHFFFAOYSA-N
MW407.00 g/mol
LogP4.95
Rot. Bonds8

About 2-(1-adamantyl)-N-[2-methyl-5-[3-(methylamino)propoxy]phenyl]acetamide;hydrochloride

2-(1-adamantyl)-N-[2-methyl-5-[3-(methylamino)propoxy]phenyl]acetamide;hydrochloride (PubChem CID 131722598) has the molecular formula C23H35ClN2O2 and a molecular weight of 407.00 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[2-methyl-5-[3-(methylamino)propoxy]phenyl]acetamide;hydrochloride.

Molecular Properties

Compound Name2-(1-adamantyl)-N-[2-methyl-5-[3-(methylamino)propoxy]phenyl]acetamide;hydrochloride
PubChem CID131722598
Molecular FormulaC23H35ClN2O2
Molecular Weight407.00 g/mol
Exact Mass406.24
IUPAC Name2-(1-adamantyl)-N-[2-methyl-5-[3-(methylamino)propoxy]phenyl]acetamide;hydrochloride
SMILESCNCCCOc1ccc(C)c(NC(=O)CC23CC4CC(CC(C4)C2)C3)c1.Cl
InChIInChI=1S/C23H34N2O2.ClH/c1-16-4-5-20(27-7-3-6-24-2)11-21(16)25-22(26)15-23-12-17-8-18(13-23)10-19(9-17)14-23;/h4-5,11,17-19,24H,3,6-10,12-15H2,1-2H3,(H,25,26);1H
InChIKeyPAVINORDUJRRPZ-UHFFFAOYSA-N
XLogP4.95
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.00
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-[2-methyl-5-[3-(methylamino)propoxy]phenyl]acetamide;hydrochloride?
The IUPAC name of 2-(1-adamantyl)-N-[2-methyl-5-[3-(methylamino)propoxy]phenyl]acetamide;hydrochloride (CID 131722598) is 2-(1-adamantyl)-N-[2-methyl-5-[3-(methylamino)propoxy]phenyl]acetamide;hydrochloride.
What is the SMILES notation for 2-(1-adamantyl)-N-[2-methyl-5-[3-(methylamino)propoxy]phenyl]acetamide;hydrochloride?
The canonical SMILES for 2-(1-adamantyl)-N-[2-methyl-5-[3-(methylamino)propoxy]phenyl]acetamide;hydrochloride is CNCCCOc1ccc(C)c(NC(=O)CC23CC4CC(CC(C4)C2)C3)c1.Cl.
What is the InChIKey of 2-(1-adamantyl)-N-[2-methyl-5-[3-(methylamino)propoxy]phenyl]acetamide;hydrochloride?
The InChIKey is PAVINORDUJRRPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O2.ClH/c1-16-4-5-20(27-7-3-6-24-2)11-21(16)25-22(26)15-23-12-17-8-18(13-23)10-19(9-17)14-23;/h4-5,11,17-19,24H,3,6-10,12-15H2,1-2H3,(H,25,26);1H.
What are the key properties of 2-(1-adamantyl)-N-[2-methyl-5-[3-(methylamino)propoxy]phenyl]acetamide;hydrochloride?
2-(1-adamantyl)-N-[2-methyl-5-[3-(methylamino)propoxy]phenyl]acetamide;hydrochloride has a molecular weight of 407.00 g/mol, XLogP of 4.95, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N-[2-methyl-5-[3-(methylamino)propoxy]phenyl]acetamide;hydrochloride is sourced from PubChem (CID 131722598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).