2-[4-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethylazaniumyl]propyl]phenoxy]acetate

C20H27ClN6O4 — CID 44548667

IUPAC2-[4-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethylazaniumyl]propyl]phenoxy]acetate
SMILESC[N+](C)(CCCc1ccc(OCC(=O)[O-])cc1)CCNC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C20H27ClN6O4/c1-27(2,10-3-4-13-5-7-14(8-6-13)31-12-15(28)29)11-9-24-20(30)16-18(22)26-19(23)17(21)25-16/h5-8H,3-4,9-12H2,1-2H3,(H5-,22,23,24,26,28,29,30)
InChIKeyRHZXNYWNICSGQC-UHFFFAOYSA-N
MW450.93 g/mol
LogP-0.14
Rot. Bonds11

About 2-[4-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethylazaniumyl]propyl]phenoxy]acetate

2-[4-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethylazaniumyl]propyl]phenoxy]acetate (PubChem CID 44548667) has the molecular formula C20H27ClN6O4 and a molecular weight of 450.93 g/mol. Its IUPAC name is 2-[4-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethylazaniumyl]propyl]phenoxy]acetate.

Molecular Properties

Compound Name2-[4-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethylazaniumyl]propyl]phenoxy]acetate
PubChem CID44548667
Molecular FormulaC20H27ClN6O4
Molecular Weight450.93 g/mol
Exact Mass450.18
IUPAC Name2-[4-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethylazaniumyl]propyl]phenoxy]acetate
SMILESC[N+](C)(CCCc1ccc(OCC(=O)[O-])cc1)CCNC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C20H27ClN6O4/c1-27(2,10-3-4-13-5-7-14(8-6-13)31-12-15(28)29)11-9-24-20(30)16-18(22)26-19(23)17(21)25-16/h5-8H,3-4,9-12H2,1-2H3,(H5-,22,23,24,26,28,29,30)
InChIKeyRHZXNYWNICSGQC-UHFFFAOYSA-N
XLogP-0.14
TPSA156.28 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.93
LogP ≤ 5-0.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[4-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethylazaniumyl]propyl]phenoxy]acetate with MolForge

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Related Compounds

2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-(2-methoxy-2-oxoethyl)-bis[3-(4-methoxyphenyl)propyl]azanium;2,2,2-trifluoroacetate
CID 86656653
2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-[6-(4-methoxyphenyl)-5-oxohexyl]-dimethylazanium
CID 58398790
benzyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-bis[3-(4-methoxyphenyl)propyl]azanium
CID 44548665
4-aminobutyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium
CID 86656641
2-benzamidoethyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium
CID 58398769
2-[(4-chlorobenzoyl)amino]ethyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium
CID 57391556
[8-(4-chlorophenyl)-7-oxooctyl]-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium
CID 58398835
benzyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-[3-(4-ethylphenyl)propyl]-[3-(4-methoxyphenyl)propyl]azanium
CID 88860191
1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl-[3-[4-[2-[4-[2-[4-[3-[1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl-dimethylazaniumyl]propyl]phenoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]phenyl]propyl]-dimethylazanium
CID 123567905
[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-2-methylpropyl]-bis[3-(4-methoxyphenyl)propyl]-methylazanium chloride
CID 137440340
3,5-diamino-6-chloro-N-[(3S)-1-[3-[4-[2-(2-methylsulfanylethylamino)-2-oxoethoxy]phenyl]propyl]piperidin-1-ium-3-yl]pyrazine-2-carboxamide
CID 144787424
2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-[8-(3,4-dimethoxyphenyl)-7-oxooctyl]-dimethylazanium
CID 58398767

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethylazaniumyl]propyl]phenoxy]acetate?
The IUPAC name of 2-[4-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethylazaniumyl]propyl]phenoxy]acetate (CID 44548667) is 2-[4-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethylazaniumyl]propyl]phenoxy]acetate.
What is the SMILES notation for 2-[4-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethylazaniumyl]propyl]phenoxy]acetate?
The canonical SMILES for 2-[4-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethylazaniumyl]propyl]phenoxy]acetate is C[N+](C)(CCCc1ccc(OCC(=O)[O-])cc1)CCNC(=O)c1nc(Cl)c(N)nc1N.
What is the InChIKey of 2-[4-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethylazaniumyl]propyl]phenoxy]acetate?
The InChIKey is RHZXNYWNICSGQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN6O4/c1-27(2,10-3-4-13-5-7-14(8-6-13)31-12-15(28)29)11-9-24-20(30)16-18(22)26-19(23)17(21)25-16/h5-8H,3-4,9-12H2,1-2H3,(H5-,22,23,24,26,28,29,30).
What are the key properties of 2-[4-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethylazaniumyl]propyl]phenoxy]acetate?
2-[4-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethylazaniumyl]propyl]phenoxy]acetate has a molecular weight of 450.93 g/mol, XLogP of -0.14, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethylazaniumyl]propyl]phenoxy]acetate is sourced from PubChem (CID 44548667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).