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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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).