N-(2,3-dimethylcyclohexyl)-2-(3-ethoxypropyl)-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide

C25H36N4O3 — CID 50757219

IUPACN-(2,3-dimethylcyclohexyl)-2-(3-ethoxypropyl)-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
SMILESCCOCCCN1C(=O)c2nc3ccccc3n2CC1(C)C(=O)NC1CCCC(C)C1C
InChIInChI=1S/C25H36N4O3/c1-5-32-15-9-14-29-23(30)22-26-20-11-6-7-13-21(20)28(22)16-25(29,4)24(31)27-19-12-8-10-17(2)18(19)3/h6-7,11,13,17-19H,5,8-10,12,14-16H2,1-4H3,(H,27,31)
InChIKeyUOPPZXUWLPJHKH-UHFFFAOYSA-N
MW440.59 g/mol
LogP3.62
Rot. Bonds7

About N-(2,3-dimethylcyclohexyl)-2-(3-ethoxypropyl)-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide

N-(2,3-dimethylcyclohexyl)-2-(3-ethoxypropyl)-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide (PubChem CID 50757219) has the molecular formula C25H36N4O3 and a molecular weight of 440.59 g/mol. Its IUPAC name is N-(2,3-dimethylcyclohexyl)-2-(3-ethoxypropyl)-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide.

Molecular Properties

Compound NameN-(2,3-dimethylcyclohexyl)-2-(3-ethoxypropyl)-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
PubChem CID50757219
Molecular FormulaC25H36N4O3
Molecular Weight440.59 g/mol
Exact Mass440.28
IUPAC NameN-(2,3-dimethylcyclohexyl)-2-(3-ethoxypropyl)-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
SMILESCCOCCCN1C(=O)c2nc3ccccc3n2CC1(C)C(=O)NC1CCCC(C)C1C
InChIInChI=1S/C25H36N4O3/c1-5-32-15-9-14-29-23(30)22-26-20-11-6-7-13-21(20)28(22)16-25(29,4)24(31)27-19-12-8-10-17(2)18(19)3/h6-7,11,13,17-19H,5,8-10,12,14-16H2,1-4H3,(H,27,31)
InChIKeyUOPPZXUWLPJHKH-UHFFFAOYSA-N
XLogP3.62
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R)-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-methyl-1-oxo-2-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 98749273
(3R)-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-methyl-1-oxo-2-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 92740704
N-(2,3-dimethylcyclohexyl)-3-methyl-1-oxo-2-propyl-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 50757159
(3S)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-methyl-1-oxo-2-(3-phenylpropyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 129420311
(3S)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-methyl-1-oxo-2-(3-phenylpropyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 93308890
(3R)-N-cyclopentyl-2-(3-ethoxypropyl)-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 92886540
(3R)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-methyl-1-oxo-2-(2-phenylethyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 129420471
(3S)-2-[2-(4-chlorophenyl)ethyl]-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 93308874
(3R)-2-[2-(4-chlorophenyl)ethyl]-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 92740641
2-[2-(4-chlorophenyl)ethyl]-N-(2,3-dimethylcyclohexyl)-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 50757123
3-methyl-N-(2-methylcyclohexyl)-1-oxo-2-propyl-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 22553612
N-(2,3-dimethylcyclohexyl)-2-[(2-ethoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 50757242

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylcyclohexyl)-2-(3-ethoxypropyl)-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide?
The IUPAC name of N-(2,3-dimethylcyclohexyl)-2-(3-ethoxypropyl)-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide (CID 50757219) is N-(2,3-dimethylcyclohexyl)-2-(3-ethoxypropyl)-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide.
What is the SMILES notation for N-(2,3-dimethylcyclohexyl)-2-(3-ethoxypropyl)-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide?
The canonical SMILES for N-(2,3-dimethylcyclohexyl)-2-(3-ethoxypropyl)-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide is CCOCCCN1C(=O)c2nc3ccccc3n2CC1(C)C(=O)NC1CCCC(C)C1C.
What is the InChIKey of N-(2,3-dimethylcyclohexyl)-2-(3-ethoxypropyl)-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide?
The InChIKey is UOPPZXUWLPJHKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O3/c1-5-32-15-9-14-29-23(30)22-26-20-11-6-7-13-21(20)28(22)16-25(29,4)24(31)27-19-12-8-10-17(2)18(19)3/h6-7,11,13,17-19H,5,8-10,12,14-16H2,1-4H3,(H,27,31).
What are the key properties of N-(2,3-dimethylcyclohexyl)-2-(3-ethoxypropyl)-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide?
N-(2,3-dimethylcyclohexyl)-2-(3-ethoxypropyl)-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide has a molecular weight of 440.59 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylcyclohexyl)-2-(3-ethoxypropyl)-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide is sourced from PubChem (CID 50757219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).