4-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carbonyl]piperidine-1-carboximidamide;ethane;methane

C23H48N6O — CID 161225617

IUPAC4-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carbonyl]piperidine-1-carboximidamide;ethane;methane
SMILESC.C.CC.CC.[H]/N=C(\N)N1CCC(C(=O)N2CC(C)CC2c2nc(C)c(C)[nH]2)CC1
InChIInChI=1S/C17H28N6O.2C2H6.2CH4/c1-10-8-14(15-20-11(2)12(3)21-15)23(9-10)16(24)13-4-6-22(7-5-13)17(18)19;2*1-2;;/h10,13-14H,4-9H2,1-3H3,(H3,18,19)(H,20,21);2*1-2H3;2*1H4
InChIKeyUYBQWMYBUNMECL-UHFFFAOYSA-N
MW424.68 g/mol
LogP4.87
Rot. Bonds2

About 4-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carbonyl]piperidine-1-carboximidamide;ethane;methane

4-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carbonyl]piperidine-1-carboximidamide;ethane;methane (PubChem CID 161225617) has the molecular formula C23H48N6O and a molecular weight of 424.68 g/mol. Its IUPAC name is 4-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carbonyl]piperidine-1-carboximidamide;ethane;methane.

Molecular Properties

Compound Name4-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carbonyl]piperidine-1-carboximidamide;ethane;methane
PubChem CID161225617
Molecular FormulaC23H48N6O
Molecular Weight424.68 g/mol
Exact Mass424.39
IUPAC Name4-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carbonyl]piperidine-1-carboximidamide;ethane;methane
SMILESC.C.CC.CC.[H]/N=C(\N)N1CCC(C(=O)N2CC(C)CC2c2nc(C)c(C)[nH]2)CC1
InChIInChI=1S/C17H28N6O.2C2H6.2CH4/c1-10-8-14(15-20-11(2)12(3)21-15)23(9-10)16(24)13-4-6-22(7-5-13)17(18)19;2*1-2;;/h10,13-14H,4-9H2,1-3H3,(H3,18,19)(H,20,21);2*1-2H3;2*1H4
InChIKeyUYBQWMYBUNMECL-UHFFFAOYSA-N
XLogP4.87
TPSA102.10 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.68
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carbonyl]piperidine-1-carboximidamide;ethane;methane?
The IUPAC name of 4-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carbonyl]piperidine-1-carboximidamide;ethane;methane (CID 161225617) is 4-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carbonyl]piperidine-1-carboximidamide;ethane;methane.
What is the SMILES notation for 4-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carbonyl]piperidine-1-carboximidamide;ethane;methane?
The canonical SMILES for 4-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carbonyl]piperidine-1-carboximidamide;ethane;methane is C.C.CC.CC.[H]/N=C(\N)N1CCC(C(=O)N2CC(C)CC2c2nc(C)c(C)[nH]2)CC1.
What is the InChIKey of 4-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carbonyl]piperidine-1-carboximidamide;ethane;methane?
The InChIKey is UYBQWMYBUNMECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N6O.2C2H6.2CH4/c1-10-8-14(15-20-11(2)12(3)21-15)23(9-10)16(24)13-4-6-22(7-5-13)17(18)19;2*1-2;;/h10,13-14H,4-9H2,1-3H3,(H3,18,19)(H,20,21);2*1-2H3;2*1H4.
What are the key properties of 4-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carbonyl]piperidine-1-carboximidamide;ethane;methane?
4-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carbonyl]piperidine-1-carboximidamide;ethane;methane has a molecular weight of 424.68 g/mol, XLogP of 4.87, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carbonyl]piperidine-1-carboximidamide;ethane;methane is sourced from PubChem (CID 161225617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).