tert-butyl N-[4-[[(cyanoamino)-phenoxymethylidene]amino]phenyl]carbamate

C19H20N4O3 — CID 89298066

IUPACtert-butyl N-[4-[[(cyanoamino)-phenoxymethylidene]amino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(/N=C(\NC#N)Oc2ccccc2)cc1
InChIInChI=1S/C19H20N4O3/c1-19(2,3)26-18(24)23-15-11-9-14(10-12-15)22-17(21-13-20)25-16-7-5-4-6-8-16/h4-12H,1-3H3,(H,21,22)(H,23,24)
InChIKeyIATKUPJNGXSVQY-UHFFFAOYSA-N
MW352.39 g/mol
LogP4.17
Rot. Bonds3

About tert-butyl N-[4-[[(cyanoamino)-phenoxymethylidene]amino]phenyl]carbamate

tert-butyl N-[4-[[(cyanoamino)-phenoxymethylidene]amino]phenyl]carbamate (PubChem CID 89298066) has the molecular formula C19H20N4O3 and a molecular weight of 352.39 g/mol. Its IUPAC name is tert-butyl N-[4-[[(cyanoamino)-phenoxymethylidene]amino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[(cyanoamino)-phenoxymethylidene]amino]phenyl]carbamate
PubChem CID89298066
Molecular FormulaC19H20N4O3
Molecular Weight352.39 g/mol
Exact Mass352.15
IUPAC Nametert-butyl N-[4-[[(cyanoamino)-phenoxymethylidene]amino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(/N=C(\NC#N)Oc2ccccc2)cc1
InChIInChI=1S/C19H20N4O3/c1-19(2,3)26-18(24)23-15-11-9-14(10-12-15)22-17(21-13-20)25-16-7-5-4-6-8-16/h4-12H,1-3H3,(H,21,22)(H,23,24)
InChIKeyIATKUPJNGXSVQY-UHFFFAOYSA-N
XLogP4.17
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[[4-[[(cyanoamino)-phenoxymethylidene]amino]phenyl]methyl]-N-methylcarbamate
CID 178084259
4-methylaniline;phenyl N-cyano-N'-(4-methylphenyl)carbamimidate
CID 158727827
tert-butyl N-phenylcarbamate;ethane;molecular hydrogen
CID 143200199
phenyl N-cyano-N'-methylcarbamimidate
CID 13186920
[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] N,N-dimethylcarbamate
CID 135073898
tert-butyl N-[N'-(4-benzamidophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 135844989
phenyl N-cyano-N'-pyridazin-4-ylcarbamimidate
CID 142280901
bis[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] benzene-1,4-dicarboxylate
CID 168866198
tert-butyl N-[4-bromo-3-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]carbamate
CID 169364084
methyl N-cyano-N'-[4-[(2-phenoxyacetyl)amino]phenyl]carbamimidothioate
CID 169364117
tert-butyl N-[4-[(2-phenylacetyl)amino]phenyl]carbamate
CID 54013674
CID 154541969
CID 154541969

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[(cyanoamino)-phenoxymethylidene]amino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[(cyanoamino)-phenoxymethylidene]amino]phenyl]carbamate (CID 89298066) is tert-butyl N-[4-[[(cyanoamino)-phenoxymethylidene]amino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[(cyanoamino)-phenoxymethylidene]amino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[(cyanoamino)-phenoxymethylidene]amino]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(/N=C(\NC#N)Oc2ccccc2)cc1.
What is the InChIKey of tert-butyl N-[4-[[(cyanoamino)-phenoxymethylidene]amino]phenyl]carbamate?
The InChIKey is IATKUPJNGXSVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3/c1-19(2,3)26-18(24)23-15-11-9-14(10-12-15)22-17(21-13-20)25-16-7-5-4-6-8-16/h4-12H,1-3H3,(H,21,22)(H,23,24).
What are the key properties of tert-butyl N-[4-[[(cyanoamino)-phenoxymethylidene]amino]phenyl]carbamate?
tert-butyl N-[4-[[(cyanoamino)-phenoxymethylidene]amino]phenyl]carbamate has a molecular weight of 352.39 g/mol, XLogP of 4.17, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[(cyanoamino)-phenoxymethylidene]amino]phenyl]carbamate is sourced from PubChem (CID 89298066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).