tert-butyl N-[3-[2-(dicyanomethylidene)hydrazinyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C19H23N5O4 — CID 169338149

IUPACtert-butyl N-[3-[2-(dicyanomethylidene)hydrazinyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cccc(NN=C(C#N)C#N)c1
InChIInChI=1S/C19H23N5O4/c1-18(2,3)27-16(25)24(17(26)28-19(4,5)6)15-9-7-8-13(10-15)22-23-14(11-20)12-21/h7-10,22H,1-6H3
InChIKeyZORYNOGOJDRMIM-UHFFFAOYSA-N
MW385.42 g/mol
LogP4.18
Rot. Bonds3

About tert-butyl N-[3-[2-(dicyanomethylidene)hydrazinyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[3-[2-(dicyanomethylidene)hydrazinyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 169338149) has the molecular formula C19H23N5O4 and a molecular weight of 385.42 g/mol. Its IUPAC name is tert-butyl N-[3-[2-(dicyanomethylidene)hydrazinyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[2-(dicyanomethylidene)hydrazinyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID169338149
Molecular FormulaC19H23N5O4
Molecular Weight385.42 g/mol
Exact Mass385.18
IUPAC Nametert-butyl N-[3-[2-(dicyanomethylidene)hydrazinyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cccc(NN=C(C#N)C#N)c1
InChIInChI=1S/C19H23N5O4/c1-18(2,3)27-16(25)24(17(26)28-19(4,5)6)15-9-7-8-13(10-15)22-23-14(11-20)12-21/h7-10,22H,1-6H3
InChIKeyZORYNOGOJDRMIM-UHFFFAOYSA-N
XLogP4.18
TPSA127.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_B(17)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-[3-[2-(dicyanomethylidene)hydrazinyl]phenyl]ethyl]carbamate
CID 169340820
methyl 2-[3-[2-(dicyanomethylidene)hydrazinyl]phenyl]acetate
CID 169337886
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(3-prop-1-ynylphenyl)carbamate
CID 155305013
N-[3-[2-(dicyanomethylidene)hydrazinyl]phenyl]methanesulfonamide
CID 169337738
2-[(3-chlorophenyl)hydrazinylidene]propanedinitrile
CID 2603
tert-butyl 5-[2-(dicyanomethylidene)hydrazinyl]benzimidazole-1-carboxylate
CID 169341046
3-[2-(dicyanomethylidene)hydrazinyl]-N-(3,4-dimethylphenyl)benzamide
CID 169338246
tert-butyl 4-[4-[2-(dicyanomethylidene)hydrazinyl]-2-methylphenoxy]piperidine-1-carboxylate
CID 169338554
2-[[3-(methoxymethoxy)phenyl]hydrazinylidene]propanedinitrile
CID 169339661
2-[[3-(2,2,2-trifluoroethoxy)phenyl]hydrazinylidene]propanedinitrile
CID 169339736
2-[[3-(4-methoxyphenyl)phenyl]hydrazinylidene]propanedinitrile
CID 169338906
2-[(3-prop-2-enoxyphenyl)hydrazinylidene]propanedinitrile
CID 169338880

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-(dicyanomethylidene)hydrazinyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[3-[2-(dicyanomethylidene)hydrazinyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 169338149) is tert-butyl N-[3-[2-(dicyanomethylidene)hydrazinyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[2-(dicyanomethylidene)hydrazinyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[2-(dicyanomethylidene)hydrazinyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cccc(NN=C(C#N)C#N)c1.
What is the InChIKey of tert-butyl N-[3-[2-(dicyanomethylidene)hydrazinyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is ZORYNOGOJDRMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O4/c1-18(2,3)27-16(25)24(17(26)28-19(4,5)6)15-9-7-8-13(10-15)22-23-14(11-20)12-21/h7-10,22H,1-6H3.
What are the key properties of tert-butyl N-[3-[2-(dicyanomethylidene)hydrazinyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[3-[2-(dicyanomethylidene)hydrazinyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 385.42 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[2-(dicyanomethylidene)hydrazinyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 169338149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).