N-[(1S)-1-(1-adamantyl)propyl]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide

C19H28N4O3 — CID 7305842

IUPACN-[(1S)-1-(1-adamantyl)propyl]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide
SMILESCC[C@H](NC(=O)Cn1c([N+](=O)[O-])cnc1C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H28N4O3/c1-3-16(19-7-13-4-14(8-19)6-15(5-13)9-19)21-17(24)11-22-12(2)20-10-18(22)23(25)26/h10,13-16H,3-9,11H2,1-2H3,(H,21,24)/t13?,14?,15?,16-,19?/m0/s1
InChIKeyFFOZHAKNBLANOR-DZPQGLOJSA-N
MW360.46 g/mol
LogP3.21
Rot. Bonds6

About N-[(1S)-1-(1-adamantyl)propyl]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide

N-[(1S)-1-(1-adamantyl)propyl]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide (PubChem CID 7305842) has the molecular formula C19H28N4O3 and a molecular weight of 360.46 g/mol. Its IUPAC name is N-[(1S)-1-(1-adamantyl)propyl]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(1-adamantyl)propyl]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide
PubChem CID7305842
Molecular FormulaC19H28N4O3
Molecular Weight360.46 g/mol
Exact Mass360.22
IUPAC NameN-[(1S)-1-(1-adamantyl)propyl]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide
SMILESCC[C@H](NC(=O)Cn1c([N+](=O)[O-])cnc1C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H28N4O3/c1-3-16(19-7-13-4-14(8-19)6-15(5-13)9-19)21-17(24)11-22-12(2)20-10-18(22)23(25)26/h10,13-16H,3-9,11H2,1-2H3,(H,21,24)/t13?,14?,15?,16-,19?/m0/s1
InChIKeyFFOZHAKNBLANOR-DZPQGLOJSA-N
XLogP3.21
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-cyclohexyl-2-(2-methyl-5-nitro-1H-imidazol-1-yl)acetamide
CID 935604
N-cyclohexyl-1-methyl-5-nitroimidazole-2-carboxamide
CID 134135350
1-(1-adamantyl)-2-(2-methyl-4-nitro-1H-imidazol-1-yl)ethanone
CID 2843180
N-[2-(1-adamantyl)ethyl]-2-imidazol-1-ylpropanamide
CID 46489552
N-(1-adamantylmethyl)-3-(2-methyl-4-nitroimidazol-1-yl)propanamide
CID 48981870
N-[1-(1-adamantyl)propyl]-2-(2-methyl-5-nitro-1H-imidazol-1-yl)acetamide
CID 5299250
N-(2-adamantyl)-2-(2,3-dimethylimidazol-3-ium-1-yl)acetamide chloride
CID 10268144
N-(2-adamantyl)-2-(2,3-dimethylimidazol-3-ium-1-yl)acetamide
CID 10268145
3'-[2-(2-Methyl-5-nitroimidazol-1-yl)ethyl]spiro[adamantane-2,5'-imidazolidine]-2',4'-dione
CID 54526719
N-[(1R)-1-(1-adamantyl)propyl]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide
CID 7305843
N-(2-methylcyclohexyl)-2-(2-methyl-5-nitro-1H-imidazol-1-yl)acetamide
CID 16476586
N-[1-(1-adamantyl)ethyl]-3-methyl-5-nitroimidazol-4-amine
CID 18095148

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1-adamantyl)propyl]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide?
The IUPAC name of N-[(1S)-1-(1-adamantyl)propyl]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide (CID 7305842) is N-[(1S)-1-(1-adamantyl)propyl]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide.
What is the SMILES notation for N-[(1S)-1-(1-adamantyl)propyl]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide?
The canonical SMILES for N-[(1S)-1-(1-adamantyl)propyl]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide is CC[C@H](NC(=O)Cn1c([N+](=O)[O-])cnc1C)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[(1S)-1-(1-adamantyl)propyl]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide?
The InChIKey is FFOZHAKNBLANOR-DZPQGLOJSA-N. The full InChI is InChI=1S/C19H28N4O3/c1-3-16(19-7-13-4-14(8-19)6-15(5-13)9-19)21-17(24)11-22-12(2)20-10-18(22)23(25)26/h10,13-16H,3-9,11H2,1-2H3,(H,21,24)/t13?,14?,15?,16-,19?/m0/s1.
What are the key properties of N-[(1S)-1-(1-adamantyl)propyl]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide?
N-[(1S)-1-(1-adamantyl)propyl]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide has a molecular weight of 360.46 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1-adamantyl)propyl]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide is sourced from PubChem (CID 7305842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).