2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[(2-phenylacetyl)amino]butyl]azanium

C21H31ClN7O2+ — CID 44547545

IUPAC2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[(2-phenylacetyl)amino]butyl]azanium
SMILESC[N+](C)(CCCCNC(=O)Cc1ccccc1)CCNC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C21H30ClN7O2/c1-29(2,12-7-6-10-25-16(30)14-15-8-4-3-5-9-15)13-11-26-21(31)17-19(23)28-20(24)18(22)27-17/h3-5,8-9H,6-7,10-14H2,1-2H3,(H5-,23,24,25,26,28,30,31)/p+1
InChIKeyXZGIOQMEBPSUHA-UHFFFAOYSA-O
MW448.98 g/mol
LogP1.24
Rot. Bonds11

About 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[(2-phenylacetyl)amino]butyl]azanium

2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[(2-phenylacetyl)amino]butyl]azanium (PubChem CID 44547545) has the molecular formula C21H31ClN7O2+ and a molecular weight of 448.98 g/mol. Its IUPAC name is 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[(2-phenylacetyl)amino]butyl]azanium.

Molecular Properties

Compound Name2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[(2-phenylacetyl)amino]butyl]azanium
PubChem CID44547545
Molecular FormulaC21H31ClN7O2+
Molecular Weight448.98 g/mol
Exact Mass448.22
IUPAC Name2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[(2-phenylacetyl)amino]butyl]azanium
SMILESC[N+](C)(CCCCNC(=O)Cc1ccccc1)CCNC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C21H30ClN7O2/c1-29(2,12-7-6-10-25-16(30)14-15-8-4-3-5-9-15)13-11-26-21(31)17-19(23)28-20(24)18(22)27-17/h3-5,8-9H,6-7,10-14H2,1-2H3,(H5-,23,24,25,26,28,30,31)/p+1
InChIKeyXZGIOQMEBPSUHA-UHFFFAOYSA-O
XLogP1.24
TPSA136.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.98
LogP ≤ 51.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[(2-phenylacetyl)amino]butyl]azanium with MolForge

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Related Compounds

Benzamil
CID 108107
Benzamil hydrochloride
CID 5702295
7-(3-CL-2-Butenyl)-1,3-DI-ME-8-((2-PH-ET)amino)-3,7-dihydro-1H-purine-2,6-dione
CID 5389756
1-(4-(4-Aminophenyl)butyl)-3-(3,5-diamino-2-chloropyrazine-6-carbonyl)guanidine
CID 10237309
N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N''-(4-phenylbutyl)guanidine
CID 11553041
3,5-Diamino-6-chloro-N-(N-phenethylcarbamimidoyl)pyrazine-2-carboxamide
CID 11717656
3-amino-6-chloro-5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide
CID 57403018
[(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-3-phenylpropan-2-yl]-trimethylazanium iodide
CID 70685425
7-(3-Chlorobut-2-enyl)-1,3-dimethyl-8-(2-phenylethylamino)purine-2,6-dione
CID 663872
N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N''-(6-phenylhexyl)guanidine
CID 11495588
N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N''-(3-phenylpropyl)guanidine
CID 11646675
N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N''-(5-phenylpentyl)guanidine
CID 11661541

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[(2-phenylacetyl)amino]butyl]azanium?
The IUPAC name of 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[(2-phenylacetyl)amino]butyl]azanium (CID 44547545) is 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[(2-phenylacetyl)amino]butyl]azanium.
What is the SMILES notation for 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[(2-phenylacetyl)amino]butyl]azanium?
The canonical SMILES for 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[(2-phenylacetyl)amino]butyl]azanium is C[N+](C)(CCCCNC(=O)Cc1ccccc1)CCNC(=O)c1nc(Cl)c(N)nc1N.
What is the InChIKey of 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[(2-phenylacetyl)amino]butyl]azanium?
The InChIKey is XZGIOQMEBPSUHA-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H30ClN7O2/c1-29(2,12-7-6-10-25-16(30)14-15-8-4-3-5-9-15)13-11-26-21(31)17-19(23)28-20(24)18(22)27-17/h3-5,8-9H,6-7,10-14H2,1-2H3,(H5-,23,24,25,26,28,30,31)/p+1.
What are the key properties of 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[(2-phenylacetyl)amino]butyl]azanium?
2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[(2-phenylacetyl)amino]butyl]azanium has a molecular weight of 448.98 g/mol, XLogP of 1.24, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[(2-phenylacetyl)amino]butyl]azanium is sourced from PubChem (CID 44547545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).