2-[[2-[2-[2-[2-(1-butylpyridin-1-ium-4-yl)ethyl]phenyl]hydrazinyl]-2-oxoacetyl]-methylamino]ethyl formate

C23H31N4O4+ — CID 22952608

IUPAC2-[[2-[2-[2-[2-(1-butylpyridin-1-ium-4-yl)ethyl]phenyl]hydrazinyl]-2-oxoacetyl]-methylamino]ethyl formate
SMILESCCCC[n+]1ccc(CCc2ccccc2NNC(=O)C(=O)N(C)CCOC=O)cc1
InChIInChI=1S/C23H30N4O4/c1-3-4-13-27-14-11-19(12-15-27)9-10-20-7-5-6-8-21(20)24-25-22(29)23(30)26(2)16-17-31-18-28/h5-8,11-12,14-15,18H,3-4,9-10,13,16-17H2,1-2H3,(H-,24,25,29,30)/p+1
InChIKeyKPPATIQQKKGEHO-UHFFFAOYSA-O
MW427.53 g/mol
LogP1.63
Rot. Bonds12

About 2-[[2-[2-[2-[2-(1-butylpyridin-1-ium-4-yl)ethyl]phenyl]hydrazinyl]-2-oxoacetyl]-methylamino]ethyl formate

2-[[2-[2-[2-[2-(1-butylpyridin-1-ium-4-yl)ethyl]phenyl]hydrazinyl]-2-oxoacetyl]-methylamino]ethyl formate (PubChem CID 22952608) has the molecular formula C23H31N4O4+ and a molecular weight of 427.53 g/mol. Its IUPAC name is 2-[[2-[2-[2-[2-(1-butylpyridin-1-ium-4-yl)ethyl]phenyl]hydrazinyl]-2-oxoacetyl]-methylamino]ethyl formate.

Molecular Properties

Compound Name2-[[2-[2-[2-[2-(1-butylpyridin-1-ium-4-yl)ethyl]phenyl]hydrazinyl]-2-oxoacetyl]-methylamino]ethyl formate
PubChem CID22952608
Molecular FormulaC23H31N4O4+
Molecular Weight427.53 g/mol
Exact Mass427.23
IUPAC Name2-[[2-[2-[2-[2-(1-butylpyridin-1-ium-4-yl)ethyl]phenyl]hydrazinyl]-2-oxoacetyl]-methylamino]ethyl formate
SMILESCCCC[n+]1ccc(CCc2ccccc2NNC(=O)C(=O)N(C)CCOC=O)cc1
InChIInChI=1S/C23H30N4O4/c1-3-4-13-27-14-11-19(12-15-27)9-10-20-7-5-6-8-21(20)24-25-22(29)23(30)26(2)16-17-31-18-28/h5-8,11-12,14-15,18H,3-4,9-10,13,16-17H2,1-2H3,(H-,24,25,29,30)/p+1
InChIKeyKPPATIQQKKGEHO-UHFFFAOYSA-O
XLogP1.63
TPSA91.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[2-[2-[2-(1-hexylpyridin-1-ium-4-yl)ethyl]phenyl]hydrazinyl]-2-oxoacetamide iodide
CID 159379677
trimethyl-[3-[[2-[2-[2-[2-(1-methylpyridin-1-ium-4-yl)ethyl]phenyl]hydrazinyl]-2-oxoacetyl]amino]propyl]azanium diiodide
CID 159443515
1-butyl-4-propylpyridin-1-ium;methanesulfonic acid
CID 175583763
1-butyl-4-propylpyridin-1-ium acetate
CID 171570431
N'-butyl-N-[(2-fluorophenyl)methyl]-N'-methyloxamide
CID 108528538
ethyl 2-[[2-[butyl(methyl)amino]-2-oxoacetyl]amino]benzoate
CID 108501865
4-[2-[2-[(1-dodecylpyridin-1-ium-4-yl)methoxy]phenyl]hydrazinyl]-2,2,3,3-tetrafluoro-4-oxobutanoate
CID 23524781
N-[[4-[(2-nonylanilino)carbamoyl]phenyl]methyl]benzamide
CID 175393058
N,N-dimethyl-2-phenylethanamine;ethyl formate
CID 158758698
N-[2-[2-(1-methylpyridin-1-ium-3-yl)ethyl]anilino]formamide
CID 20625853
2-(2-ethylphenyl)ethyl formate
CID 58551958
1-pentyl-4-propylpyridin-1-ium
CID 69394623

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[2-[2-(1-butylpyridin-1-ium-4-yl)ethyl]phenyl]hydrazinyl]-2-oxoacetyl]-methylamino]ethyl formate?
The IUPAC name of 2-[[2-[2-[2-[2-(1-butylpyridin-1-ium-4-yl)ethyl]phenyl]hydrazinyl]-2-oxoacetyl]-methylamino]ethyl formate (CID 22952608) is 2-[[2-[2-[2-[2-(1-butylpyridin-1-ium-4-yl)ethyl]phenyl]hydrazinyl]-2-oxoacetyl]-methylamino]ethyl formate.
What is the SMILES notation for 2-[[2-[2-[2-[2-(1-butylpyridin-1-ium-4-yl)ethyl]phenyl]hydrazinyl]-2-oxoacetyl]-methylamino]ethyl formate?
The canonical SMILES for 2-[[2-[2-[2-[2-(1-butylpyridin-1-ium-4-yl)ethyl]phenyl]hydrazinyl]-2-oxoacetyl]-methylamino]ethyl formate is CCCC[n+]1ccc(CCc2ccccc2NNC(=O)C(=O)N(C)CCOC=O)cc1.
What is the InChIKey of 2-[[2-[2-[2-[2-(1-butylpyridin-1-ium-4-yl)ethyl]phenyl]hydrazinyl]-2-oxoacetyl]-methylamino]ethyl formate?
The InChIKey is KPPATIQQKKGEHO-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H30N4O4/c1-3-4-13-27-14-11-19(12-15-27)9-10-20-7-5-6-8-21(20)24-25-22(29)23(30)26(2)16-17-31-18-28/h5-8,11-12,14-15,18H,3-4,9-10,13,16-17H2,1-2H3,(H-,24,25,29,30)/p+1.
What are the key properties of 2-[[2-[2-[2-[2-(1-butylpyridin-1-ium-4-yl)ethyl]phenyl]hydrazinyl]-2-oxoacetyl]-methylamino]ethyl formate?
2-[[2-[2-[2-[2-(1-butylpyridin-1-ium-4-yl)ethyl]phenyl]hydrazinyl]-2-oxoacetyl]-methylamino]ethyl formate has a molecular weight of 427.53 g/mol, XLogP of 1.63, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-[2-[2-(1-butylpyridin-1-ium-4-yl)ethyl]phenyl]hydrazinyl]-2-oxoacetyl]-methylamino]ethyl formate is sourced from PubChem (CID 22952608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).