N-(2-adamantyl)-2-(2,3-dimethylimidazol-3-ium-1-yl)acetamide

C17H26N3O+ — CID 10268145

IUPACN-(2-adamantyl)-2-(2,3-dimethylimidazol-3-ium-1-yl)acetamide
SMILESCc1n(CC(=O)NC2C3CC4CC(C3)CC2C4)cc[n+]1C
InChIInChI=1S/C17H25N3O/c1-11-19(2)3-4-20(11)10-16(21)18-17-14-6-12-5-13(8-14)9-15(17)7-12/h3-4,12-15,17H,5-10H2,1-2H3/p+1
InChIKeyVXARPWCXXMBIBK-UHFFFAOYSA-O
MW288.41 g/mol
LogP1.56
Rot. Bonds3

About N-(2-adamantyl)-2-(2,3-dimethylimidazol-3-ium-1-yl)acetamide

N-(2-adamantyl)-2-(2,3-dimethylimidazol-3-ium-1-yl)acetamide (PubChem CID 10268145) has the molecular formula C17H26N3O+ and a molecular weight of 288.41 g/mol. Its IUPAC name is N-(2-adamantyl)-2-(2,3-dimethylimidazol-3-ium-1-yl)acetamide.

Molecular Properties

Compound NameN-(2-adamantyl)-2-(2,3-dimethylimidazol-3-ium-1-yl)acetamide
PubChem CID10268145
Molecular FormulaC17H26N3O+
Molecular Weight288.41 g/mol
Exact Mass288.21
IUPAC NameN-(2-adamantyl)-2-(2,3-dimethylimidazol-3-ium-1-yl)acetamide
SMILESCc1n(CC(=O)NC2C3CC4CC(C3)CC2C4)cc[n+]1C
InChIInChI=1S/C17H25N3O/c1-11-19(2)3-4-20(11)10-16(21)18-17-14-6-12-5-13(8-14)9-15(17)7-12/h3-4,12-15,17H,5-10H2,1-2H3/p+1
InChIKeyVXARPWCXXMBIBK-UHFFFAOYSA-O
XLogP1.56
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Urea, N-[3-(1H-imidazol-1-yl)propyl]-N'-tricyclo[3.3.1.1(3,7)]dec-1-yl-
CID 5062873
2-(1h-Imidazol-1-Yl)-N-(Trans-4-Methylcyclohexyl)acetamide
CID 36795531
N-methyl-N-[(1-methylimidazol-2-yl)methyl]adamantane-1-carboxamide
CID 71458595
N-(3-imidazol-1-ylpropyl)adamantane-1-carboxamide
CID 2886018
(3r,5r,7r)-N-(2-(2-methyl-1H-imidazol-1-yl)ethyl)adamantane-1-carboxamide
CID 49621091
1-[(1S)-1-cyclohexylethyl]-3-[(1-methylimidazol-2-yl)methyl]urea
CID 97583725
N-[2-(adamantan-1-yl)ethyl]-1h-imidazole-1-carboxamide
CID 154585198
3-(1-adamantylcarbamoylamino)-N-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]propanamide
CID 56413108
N-[2-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]-2-oxoethyl]adamantane-1-carboxamide
CID 56458464
2-(1-adamantyl)-N-[2-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]-2-oxoethyl]acetamide
CID 56473237
N-(2,3-dimethylcyclohexyl)-2-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]acetamide
CID 56483629
2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-N-[(2-methylcyclohexyl)carbamoyl]acetamide
CID 60500424

Frequently Asked Questions

What is the IUPAC name of N-(2-adamantyl)-2-(2,3-dimethylimidazol-3-ium-1-yl)acetamide?
The IUPAC name of N-(2-adamantyl)-2-(2,3-dimethylimidazol-3-ium-1-yl)acetamide (CID 10268145) is N-(2-adamantyl)-2-(2,3-dimethylimidazol-3-ium-1-yl)acetamide.
What is the SMILES notation for N-(2-adamantyl)-2-(2,3-dimethylimidazol-3-ium-1-yl)acetamide?
The canonical SMILES for N-(2-adamantyl)-2-(2,3-dimethylimidazol-3-ium-1-yl)acetamide is Cc1n(CC(=O)NC2C3CC4CC(C3)CC2C4)cc[n+]1C.
What is the InChIKey of N-(2-adamantyl)-2-(2,3-dimethylimidazol-3-ium-1-yl)acetamide?
The InChIKey is VXARPWCXXMBIBK-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H25N3O/c1-11-19(2)3-4-20(11)10-16(21)18-17-14-6-12-5-13(8-14)9-15(17)7-12/h3-4,12-15,17H,5-10H2,1-2H3/p+1.
What are the key properties of N-(2-adamantyl)-2-(2,3-dimethylimidazol-3-ium-1-yl)acetamide?
N-(2-adamantyl)-2-(2,3-dimethylimidazol-3-ium-1-yl)acetamide has a molecular weight of 288.41 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-adamantyl)-2-(2,3-dimethylimidazol-3-ium-1-yl)acetamide is sourced from PubChem (CID 10268145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).