tert-butyl N-[1-[3-[2-(dicyanomethylidene)hydrazinyl]phenyl]ethyl]carbamate

C16H19N5O2 — CID 169340820

IUPACtert-butyl N-[1-[3-[2-(dicyanomethylidene)hydrazinyl]phenyl]ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)c1cccc(NN=C(C#N)C#N)c1
InChIInChI=1S/C16H19N5O2/c1-11(19-15(22)23-16(2,3)4)12-6-5-7-13(8-12)20-21-14(9-17)10-18/h5-8,11,20H,1-4H3,(H,19,22)
InChIKeyQUKSWSCNISKRCN-UHFFFAOYSA-N
MW313.36 g/mol
LogP3.09
Rot. Bonds4

About tert-butyl N-[1-[3-[2-(dicyanomethylidene)hydrazinyl]phenyl]ethyl]carbamate

tert-butyl N-[1-[3-[2-(dicyanomethylidene)hydrazinyl]phenyl]ethyl]carbamate (PubChem CID 169340820) has the molecular formula C16H19N5O2 and a molecular weight of 313.36 g/mol. Its IUPAC name is tert-butyl N-[1-[3-[2-(dicyanomethylidene)hydrazinyl]phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[3-[2-(dicyanomethylidene)hydrazinyl]phenyl]ethyl]carbamate
PubChem CID169340820
Molecular FormulaC16H19N5O2
Molecular Weight313.36 g/mol
Exact Mass313.15
IUPAC Nametert-butyl N-[1-[3-[2-(dicyanomethylidene)hydrazinyl]phenyl]ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)c1cccc(NN=C(C#N)C#N)c1
InChIInChI=1S/C16H19N5O2/c1-11(19-15(22)23-16(2,3)4)12-6-5-7-13(8-12)20-21-14(9-17)10-18/h5-8,11,20H,1-4H3,(H,19,22)
InChIKeyQUKSWSCNISKRCN-UHFFFAOYSA-N
XLogP3.09
TPSA110.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-acetamidophenyl)ethyl]carbamate
CID 63788679
tert-butyl N-[3-[2-(dicyanomethylidene)hydrazinyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 169338149
tert-butyl N-[(1R)-1-(3-hydroxyphenyl)ethyl]carbamate
CID 56955758
tert-butyl N-[1-(3-fluorophenyl)ethyl]carbamate
CID 63787966
tert-butyl N-[1-(3-azidophenyl)ethyl]carbamate
CID 169326167
tert-butyl N-[(1R)-1-(3-methoxyphenyl)ethyl]carbamate
CID 56955216
methyl 3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate
CID 154729915
tert-butyl N-[(1R)-1-phenylethyl]carbamate;ethane
CID 143116605
tert-butyl N-[1-[3-[(Z)-C-chloro-N-hydroxycarbonimidoyl]phenyl]ethyl]carbamate
CID 58070451
tert-butyl N-[(1R)-1-[3-(trideuteriomethoxy)phenyl]ethyl]carbamate
CID 155749556
tert-butyl N-[(1R)-2,2-dicyano-1-phenylethyl]carbamate
CID 122398460
tert-butyl N-[(1S)-1-(4-cyanophenyl)ethyl]carbamate
CID 59462304

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-[2-(dicyanomethylidene)hydrazinyl]phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-[3-[2-(dicyanomethylidene)hydrazinyl]phenyl]ethyl]carbamate (CID 169340820) is tert-butyl N-[1-[3-[2-(dicyanomethylidene)hydrazinyl]phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[3-[2-(dicyanomethylidene)hydrazinyl]phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[3-[2-(dicyanomethylidene)hydrazinyl]phenyl]ethyl]carbamate is CC(NC(=O)OC(C)(C)C)c1cccc(NN=C(C#N)C#N)c1.
What is the InChIKey of tert-butyl N-[1-[3-[2-(dicyanomethylidene)hydrazinyl]phenyl]ethyl]carbamate?
The InChIKey is QUKSWSCNISKRCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O2/c1-11(19-15(22)23-16(2,3)4)12-6-5-7-13(8-12)20-21-14(9-17)10-18/h5-8,11,20H,1-4H3,(H,19,22).
What are the key properties of tert-butyl N-[1-[3-[2-(dicyanomethylidene)hydrazinyl]phenyl]ethyl]carbamate?
tert-butyl N-[1-[3-[2-(dicyanomethylidene)hydrazinyl]phenyl]ethyl]carbamate has a molecular weight of 313.36 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[3-[2-(dicyanomethylidene)hydrazinyl]phenyl]ethyl]carbamate is sourced from PubChem (CID 169340820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).