N-(2-carbamimidoyloxazinan-5-yl)-2-[3-[2-(3,4-dimethylphenyl)ethylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide

C22H31N7O3 — CID 10275078

IUPACN-(2-carbamimidoyloxazinan-5-yl)-2-[3-[2-(3,4-dimethylphenyl)ethylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide
SMILES[H]/N=C(\N)N1CCC(NC(=O)Cn2c(C)cnc(NCCc3ccc(C)c(C)c3)c2=O)CO1
InChIInChI=1S/C22H31N7O3/c1-14-4-5-17(10-15(14)2)6-8-25-20-21(31)28(16(3)11-26-20)12-19(30)27-18-7-9-29(22(23)24)32-13-18/h4-5,10-11,18H,6-9,12-13H2,1-3H3,(H3,23,24)(H,25,26)(H,27,30)
InChIKeyNDGBFHMQBCCMLH-UHFFFAOYSA-N
MW441.54 g/mol
LogP0.84
Rot. Bonds7

About N-(2-carbamimidoyloxazinan-5-yl)-2-[3-[2-(3,4-dimethylphenyl)ethylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide

N-(2-carbamimidoyloxazinan-5-yl)-2-[3-[2-(3,4-dimethylphenyl)ethylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide (PubChem CID 10275078) has the molecular formula C22H31N7O3 and a molecular weight of 441.54 g/mol. Its IUPAC name is N-(2-carbamimidoyloxazinan-5-yl)-2-[3-[2-(3,4-dimethylphenyl)ethylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-carbamimidoyloxazinan-5-yl)-2-[3-[2-(3,4-dimethylphenyl)ethylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide
PubChem CID10275078
Molecular FormulaC22H31N7O3
Molecular Weight441.54 g/mol
Exact Mass441.25
IUPAC NameN-(2-carbamimidoyloxazinan-5-yl)-2-[3-[2-(3,4-dimethylphenyl)ethylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide
SMILES[H]/N=C(\N)N1CCC(NC(=O)Cn2c(C)cnc(NCCc3ccc(C)c(C)c3)c2=O)CO1
InChIInChI=1S/C22H31N7O3/c1-14-4-5-17(10-15(14)2)6-8-25-20-21(31)28(16(3)11-26-20)12-19(30)27-18-7-9-29(22(23)24)32-13-18/h4-5,10-11,18H,6-9,12-13H2,1-3H3,(H3,23,24)(H,25,26)(H,27,30)
InChIKeyNDGBFHMQBCCMLH-UHFFFAOYSA-N
XLogP0.84
TPSA138.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 50.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-{N-[2-(Amidinoaminooxy)ethyl]amino}carbonylmethyl-6-methyl-3-(2-[5-indanyl]ethylamino)pyrazinone
CID 9823849
1-{N-[2-(Amidinoaminooxy)ethyl]amino}carbonylmethyl-6-methyl-3-(2,2-diphenylethylamino)pyrazinone
CID 9890583
1-{N-[2-(Amidinoaminooxy)ethyl]amino}carbonylmethyl-6-methyl-3-[2-(1-naphthalene)ethyl]aminopyrazinone
CID 9954757
1-{N-[2-(Amidinoaminooxy)ethyl]amino}carbonylmethyl-6-methyl-3-(4-ethylphenethylamino)pyrazinone
CID 18671918
1-{N-[2-(Amidinoaminooxy)ethyl]amino}carbonylmethyl-6-methyl-3-(2-[4-trifluoromethylphenyl]ethylamino)pyrazinone
CID 18671920
N-[2-(diaminomethylideneamino)oxyethyl]-N-methyl-2-[6-methyl-3-[2-(4-methylphenyl)ethylamino]-2-oxopyrazin-1-yl]acetamide
CID 46881272
N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-2-oxo-3-[2-[2-(trifluoromethyl)phenyl]ethylamino]pyrazin-1-yl]acetamide
CID 9868611
N-(2-carbamimidoyloxazinan-5-yl)-2-[3-[(2,2-difluoro-2-phenylethyl)amino]-6-methyl-2-oxopyrazin-1-yl]acetamide
CID 10114738
N-(2-carbamimidoyloxazinan-5-yl)-2-[3-[2-(3,4-difluorophenyl)ethylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide
CID 10114739
N-(2-carbamimidoyloxazinan-5-yl)-2-[6-methyl-2-oxo-3-[2-[3-(trifluoromethyl)phenyl]ethylamino]pyrazin-1-yl]acetamide
CID 10184373
N-(2-carbamimidoyloxazinan-5-yl)-2-[3-[2-(2,4-difluorophenyl)ethylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide
CID 10204200
N-(2-carbamimidoyloxazinan-5-yl)-2-[6-methyl-2-oxo-3-[2-[4-(trifluoromethyl)phenyl]ethylamino]pyrazin-1-yl]acetamide
CID 10206115

Frequently Asked Questions

What is the IUPAC name of N-(2-carbamimidoyloxazinan-5-yl)-2-[3-[2-(3,4-dimethylphenyl)ethylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide?
The IUPAC name of N-(2-carbamimidoyloxazinan-5-yl)-2-[3-[2-(3,4-dimethylphenyl)ethylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide (CID 10275078) is N-(2-carbamimidoyloxazinan-5-yl)-2-[3-[2-(3,4-dimethylphenyl)ethylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide.
What is the SMILES notation for N-(2-carbamimidoyloxazinan-5-yl)-2-[3-[2-(3,4-dimethylphenyl)ethylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide?
The canonical SMILES for N-(2-carbamimidoyloxazinan-5-yl)-2-[3-[2-(3,4-dimethylphenyl)ethylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide is [H]/N=C(\N)N1CCC(NC(=O)Cn2c(C)cnc(NCCc3ccc(C)c(C)c3)c2=O)CO1.
What is the InChIKey of N-(2-carbamimidoyloxazinan-5-yl)-2-[3-[2-(3,4-dimethylphenyl)ethylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide?
The InChIKey is NDGBFHMQBCCMLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N7O3/c1-14-4-5-17(10-15(14)2)6-8-25-20-21(31)28(16(3)11-26-20)12-19(30)27-18-7-9-29(22(23)24)32-13-18/h4-5,10-11,18H,6-9,12-13H2,1-3H3,(H3,23,24)(H,25,26)(H,27,30).
What are the key properties of N-(2-carbamimidoyloxazinan-5-yl)-2-[3-[2-(3,4-dimethylphenyl)ethylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide?
N-(2-carbamimidoyloxazinan-5-yl)-2-[3-[2-(3,4-dimethylphenyl)ethylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide has a molecular weight of 441.54 g/mol, XLogP of 0.84, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-carbamimidoyloxazinan-5-yl)-2-[3-[2-(3,4-dimethylphenyl)ethylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide is sourced from PubChem (CID 10275078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).