2-[[5-(1-adamantyl)-2-methoxybenzoyl]amino]ethyl-dimethylazanium

C22H33N2O2+ — CID 7477254

IUPAC2-[[5-(1-adamantyl)-2-methoxybenzoyl]amino]ethyl-dimethylazanium
SMILESCOc1ccc(C23CC4CC(CC(C4)C2)C3)cc1C(=O)NCC[NH+](C)C
InChIInChI=1S/C22H32N2O2/c1-24(2)7-6-23-21(25)19-11-18(4-5-20(19)26-3)22-12-15-8-16(13-22)10-17(9-15)14-22/h4-5,11,15-17H,6-10,12-14H2,1-3H3,(H,23,25)/p+1
InChIKeyZNVLSXUUHIHQKB-UHFFFAOYSA-O
MW357.52 g/mol
LogP2.04
Rot. Bonds6

About 2-[[5-(1-adamantyl)-2-methoxybenzoyl]amino]ethyl-dimethylazanium

2-[[5-(1-adamantyl)-2-methoxybenzoyl]amino]ethyl-dimethylazanium (PubChem CID 7477254) has the molecular formula C22H33N2O2+ and a molecular weight of 357.52 g/mol. Its IUPAC name is 2-[[5-(1-adamantyl)-2-methoxybenzoyl]amino]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[[5-(1-adamantyl)-2-methoxybenzoyl]amino]ethyl-dimethylazanium
PubChem CID7477254
Molecular FormulaC22H33N2O2+
Molecular Weight357.52 g/mol
Exact Mass357.25
IUPAC Name2-[[5-(1-adamantyl)-2-methoxybenzoyl]amino]ethyl-dimethylazanium
SMILESCOc1ccc(C23CC4CC(CC(C4)C2)C3)cc1C(=O)NCC[NH+](C)C
InChIInChI=1S/C22H32N2O2/c1-24(2)7-6-23-21(25)19-11-18(4-5-20(19)26-3)22-12-15-8-16(13-22)10-17(9-15)14-22/h4-5,11,15-17H,6-10,12-14H2,1-3H3,(H,23,25)/p+1
InChIKeyZNVLSXUUHIHQKB-UHFFFAOYSA-O
XLogP2.04
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.52
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1-adamantyl)-2-methoxybenzoyl]amino]ethyl-dimethylazanium?
The IUPAC name of 2-[[5-(1-adamantyl)-2-methoxybenzoyl]amino]ethyl-dimethylazanium (CID 7477254) is 2-[[5-(1-adamantyl)-2-methoxybenzoyl]amino]ethyl-dimethylazanium.
What is the SMILES notation for 2-[[5-(1-adamantyl)-2-methoxybenzoyl]amino]ethyl-dimethylazanium?
The canonical SMILES for 2-[[5-(1-adamantyl)-2-methoxybenzoyl]amino]ethyl-dimethylazanium is COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1C(=O)NCC[NH+](C)C.
What is the InChIKey of 2-[[5-(1-adamantyl)-2-methoxybenzoyl]amino]ethyl-dimethylazanium?
The InChIKey is ZNVLSXUUHIHQKB-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H32N2O2/c1-24(2)7-6-23-21(25)19-11-18(4-5-20(19)26-3)22-12-15-8-16(13-22)10-17(9-15)14-22/h4-5,11,15-17H,6-10,12-14H2,1-3H3,(H,23,25)/p+1.
What are the key properties of 2-[[5-(1-adamantyl)-2-methoxybenzoyl]amino]ethyl-dimethylazanium?
2-[[5-(1-adamantyl)-2-methoxybenzoyl]amino]ethyl-dimethylazanium has a molecular weight of 357.52 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1-adamantyl)-2-methoxybenzoyl]amino]ethyl-dimethylazanium is sourced from PubChem (CID 7477254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).