N-(1-adamantylmethyl)-3-(2-methyl-4-nitroimidazol-1-yl)propanamide

C18H26N4O3 — CID 48981870

IUPACN-(1-adamantylmethyl)-3-(2-methyl-4-nitroimidazol-1-yl)propanamide
SMILESCc1nc([N+](=O)[O-])cn1CCC(=O)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H26N4O3/c1-12-20-16(22(24)25)10-21(12)3-2-17(23)19-11-18-7-13-4-14(8-18)6-15(5-13)9-18/h10,13-15H,2-9,11H2,1H3,(H,19,23)
InChIKeyWKKIFKRMBPEDAA-UHFFFAOYSA-N
MW346.43 g/mol
LogP2.82
Rot. Bonds6

About N-(1-adamantylmethyl)-3-(2-methyl-4-nitroimidazol-1-yl)propanamide

N-(1-adamantylmethyl)-3-(2-methyl-4-nitroimidazol-1-yl)propanamide (PubChem CID 48981870) has the molecular formula C18H26N4O3 and a molecular weight of 346.43 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-3-(2-methyl-4-nitroimidazol-1-yl)propanamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-3-(2-methyl-4-nitroimidazol-1-yl)propanamide
PubChem CID48981870
Molecular FormulaC18H26N4O3
Molecular Weight346.43 g/mol
Exact Mass346.20
IUPAC NameN-(1-adamantylmethyl)-3-(2-methyl-4-nitroimidazol-1-yl)propanamide
SMILESCc1nc([N+](=O)[O-])cn1CCC(=O)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H26N4O3/c1-12-20-16(22(24)25)10-21(12)3-2-17(23)19-11-18-7-13-4-14(8-18)6-15(5-13)9-18/h10,13-15H,2-9,11H2,1H3,(H,19,23)
InChIKeyWKKIFKRMBPEDAA-UHFFFAOYSA-N
XLogP2.82
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 52.82
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

(3r,5r,7r)-N-(2-(2-methyl-1H-imidazol-1-yl)ethyl)adamantane-1-carboxamide
CID 49621091
N-[3-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-3-oxopropyl]adamantane-1-carboxamide
CID 36365999
N-[3-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]-3-oxopropyl]adamantane-1-carboxamide
CID 56453589
1-(1-adamantyl)-2-(2-methyl-4-nitro-1H-imidazol-1-yl)ethanone
CID 2843180
N-[1-(1-adamantyl)propyl]-2-(2-methyl-5-nitro-1H-imidazol-1-yl)acetamide
CID 5299250
N-[1-(Adamantan-1-YL)propyl]-2-(2-methyl-5-nitro-1H-imidazol-1-YL)acetamide
CID 7305842
N-[(1R)-1-(1-adamantyl)propyl]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide
CID 7305843
N,N'-bis(2-aminoethyl)-2-[5-(2-methyl-4-nitroimidazol-1-yl)pentyl]propanediamide
CID 10075118
13-[5-(2-Methyl-4-nitroimidazol-1-yl)pentyl]-1,4,8,11-tetrazacyclotetradecan-5-one;bis(oxygen(2-));technetium(5+)
CID 10256763
13-[5-(2-Methyl-4-nitroimidazol-1-yl)pentyl]-1,4,8,11-tetrazacyclotetradecan-5-one
CID 10256764
N-[(1S,2R)-2-methylcyclohexyl]-3-(4-nitroimidazol-1-yl)propanamide
CID 25334757
N-[(1S,2S)-2-methylcyclohexyl]-3-(4-nitroimidazol-1-yl)propanamide
CID 25334758

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-3-(2-methyl-4-nitroimidazol-1-yl)propanamide?
The IUPAC name of N-(1-adamantylmethyl)-3-(2-methyl-4-nitroimidazol-1-yl)propanamide (CID 48981870) is N-(1-adamantylmethyl)-3-(2-methyl-4-nitroimidazol-1-yl)propanamide.
What is the SMILES notation for N-(1-adamantylmethyl)-3-(2-methyl-4-nitroimidazol-1-yl)propanamide?
The canonical SMILES for N-(1-adamantylmethyl)-3-(2-methyl-4-nitroimidazol-1-yl)propanamide is Cc1nc([N+](=O)[O-])cn1CCC(=O)NCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantylmethyl)-3-(2-methyl-4-nitroimidazol-1-yl)propanamide?
The InChIKey is WKKIFKRMBPEDAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O3/c1-12-20-16(22(24)25)10-21(12)3-2-17(23)19-11-18-7-13-4-14(8-18)6-15(5-13)9-18/h10,13-15H,2-9,11H2,1H3,(H,19,23).
What are the key properties of N-(1-adamantylmethyl)-3-(2-methyl-4-nitroimidazol-1-yl)propanamide?
N-(1-adamantylmethyl)-3-(2-methyl-4-nitroimidazol-1-yl)propanamide has a molecular weight of 346.43 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-3-(2-methyl-4-nitroimidazol-1-yl)propanamide is sourced from PubChem (CID 48981870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).