tert-butyl 1-[5-cyano-4-(dimethylaminomethylideneamino)-2-methoxyphenyl]-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate

C20H28N5O3+ — CID 171095265

IUPACtert-butyl 1-[5-cyano-4-(dimethylaminomethylideneamino)-2-methoxyphenyl]-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate
SMILESCOc1cc(/N=C/N(C)C)c(C#N)cc1[N+]1=CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H28N5O3/c1-20(2,3)28-19(26)25-9-7-24(8-10-25)17-11-15(13-21)16(12-18(17)27-6)22-14-23(4)5/h7,11-12,14H,8-10H2,1-6H3/q+1/b22-14+
InChIKeyVVJHOFFGLMJRQH-HYARGMPZSA-N
MW386.48 g/mol
LogP2.75
Rot. Bonds4

About tert-butyl 1-[5-cyano-4-(dimethylaminomethylideneamino)-2-methoxyphenyl]-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate

tert-butyl 1-[5-cyano-4-(dimethylaminomethylideneamino)-2-methoxyphenyl]-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate (PubChem CID 171095265) has the molecular formula C20H28N5O3+ and a molecular weight of 386.48 g/mol. Its IUPAC name is tert-butyl 1-[5-cyano-4-(dimethylaminomethylideneamino)-2-methoxyphenyl]-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[5-cyano-4-(dimethylaminomethylideneamino)-2-methoxyphenyl]-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate
PubChem CID171095265
Molecular FormulaC20H28N5O3+
Molecular Weight386.48 g/mol
Exact Mass386.22
IUPAC Nametert-butyl 1-[5-cyano-4-(dimethylaminomethylideneamino)-2-methoxyphenyl]-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate
SMILESCOc1cc(/N=C/N(C)C)c(C#N)cc1[N+]1=CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H28N5O3/c1-20(2,3)28-19(26)25-9-7-24(8-10-25)17-11-15(13-21)16(12-18(17)27-6)22-14-23(4)5/h7,11-12,14H,8-10H2,1-6H3/q+1/b22-14+
InChIKeyVVJHOFFGLMJRQH-HYARGMPZSA-N
XLogP2.75
TPSA81.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 1-tert-butyl-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate
CID 140893061
tert-butyl 3-[(E)-3-[3-cyano-4-(dimethylaminomethylideneamino)anilino]-3-oxoprop-1-enyl]morpholine-4-carboxylate
CID 155660833
tert-butyl 2-[(E)-3-[3-cyano-4-(dimethylaminomethylideneamino)anilino]-3-oxoprop-1-enyl]pyrrole-1-carboxylate
CID 155660828
tert-butyl (1R,10R)-7-cyano-6-(dimethylaminomethylideneamino)-9-oxa-2,4,13-triazatricyclo[8.4.0.03,8]tetradeca-3,5,7-triene-13-carboxylate
CID 171095729
tert-butyl 8-cyano-7-(dimethylaminomethylideneamino)-4-oxospiro[2H-pyrano[3,2-b]pyridine-3,4'-piperidine]-1'-carboxylate
CID 177334785
tert-butyl 4-[2-cyano-4-(dimethylcarbamoyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 177301225
tert-butyl 3-cyano-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate
CID 50986433
tert-butyl 4-(5-cyano-2,4-dioxopyrimidin-1-yl)piperidine-1-carboxylate
CID 121209940
tert-butyl 4-(dimethylaminomethylidenecarbamoyl)piperidine-1-carboxylate
CID 124908663
tert-butyl 3-[4-(2-cyanophenyl)sulfanyl-2-methoxyphenyl]pyrrolidine-1-carboxylate
CID 59428429
tert-butyl 4-(4-bromo-3,5-dimethoxybenzoyl)piperazine-1-carboxylate
CID 31517536
tert-butyl 3-[(2-cyano-5-methylphenoxy)methyl]piperidine-1-carboxylate
CID 166513835

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[5-cyano-4-(dimethylaminomethylideneamino)-2-methoxyphenyl]-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate?
The IUPAC name of tert-butyl 1-[5-cyano-4-(dimethylaminomethylideneamino)-2-methoxyphenyl]-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate (CID 171095265) is tert-butyl 1-[5-cyano-4-(dimethylaminomethylideneamino)-2-methoxyphenyl]-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate.
What is the SMILES notation for tert-butyl 1-[5-cyano-4-(dimethylaminomethylideneamino)-2-methoxyphenyl]-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate?
The canonical SMILES for tert-butyl 1-[5-cyano-4-(dimethylaminomethylideneamino)-2-methoxyphenyl]-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate is COc1cc(/N=C/N(C)C)c(C#N)cc1[N+]1=CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 1-[5-cyano-4-(dimethylaminomethylideneamino)-2-methoxyphenyl]-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate?
The InChIKey is VVJHOFFGLMJRQH-HYARGMPZSA-N. The full InChI is InChI=1S/C20H28N5O3/c1-20(2,3)28-19(26)25-9-7-24(8-10-25)17-11-15(13-21)16(12-18(17)27-6)22-14-23(4)5/h7,11-12,14H,8-10H2,1-6H3/q+1/b22-14+.
What are the key properties of tert-butyl 1-[5-cyano-4-(dimethylaminomethylideneamino)-2-methoxyphenyl]-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate?
tert-butyl 1-[5-cyano-4-(dimethylaminomethylideneamino)-2-methoxyphenyl]-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate has a molecular weight of 386.48 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[5-cyano-4-(dimethylaminomethylideneamino)-2-methoxyphenyl]-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate is sourced from PubChem (CID 171095265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).