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

C21H24N4O3 — CID 178084259

IUPACtert-butyl N-[[4-[[(cyanoamino)-phenoxymethylidene]amino]phenyl]methyl]-N-methylcarbamate
SMILESCN(Cc1ccc(/N=C(\NC#N)Oc2ccccc2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H24N4O3/c1-21(2,3)28-20(26)25(4)14-16-10-12-17(13-11-16)24-19(23-15-22)27-18-8-6-5-7-9-18/h5-13H,14H2,1-4H3,(H,23,24)
InChIKeySHVIMXZLMGFICM-UHFFFAOYSA-N
MW380.45 g/mol
LogP4.19
Rot. Bonds4

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

tert-butyl N-[[4-[[(cyanoamino)-phenoxymethylidene]amino]phenyl]methyl]-N-methylcarbamate (PubChem CID 178084259) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is tert-butyl N-[[4-[[(cyanoamino)-phenoxymethylidene]amino]phenyl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[[(cyanoamino)-phenoxymethylidene]amino]phenyl]methyl]-N-methylcarbamate
PubChem CID178084259
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Nametert-butyl N-[[4-[[(cyanoamino)-phenoxymethylidene]amino]phenyl]methyl]-N-methylcarbamate
SMILESCN(Cc1ccc(/N=C(\NC#N)Oc2ccccc2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H24N4O3/c1-21(2,3)28-20(26)25(4)14-16-10-12-17(13-11-16)24-19(23-15-22)27-18-8-6-5-7-9-18/h5-13H,14H2,1-4H3,(H,23,24)
InChIKeySHVIMXZLMGFICM-UHFFFAOYSA-N
XLogP4.19
TPSA86.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 54.19
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[[(cyanoamino)-phenoxymethylidene]amino]phenyl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[4-[[(cyanoamino)-phenoxymethylidene]amino]phenyl]methyl]-N-methylcarbamate (CID 178084259) is tert-butyl N-[[4-[[(cyanoamino)-phenoxymethylidene]amino]phenyl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[4-[[(cyanoamino)-phenoxymethylidene]amino]phenyl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[4-[[(cyanoamino)-phenoxymethylidene]amino]phenyl]methyl]-N-methylcarbamate is CN(Cc1ccc(/N=C(\NC#N)Oc2ccccc2)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[4-[[(cyanoamino)-phenoxymethylidene]amino]phenyl]methyl]-N-methylcarbamate?
The InChIKey is SHVIMXZLMGFICM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-21(2,3)28-20(26)25(4)14-16-10-12-17(13-11-16)24-19(23-15-22)27-18-8-6-5-7-9-18/h5-13H,14H2,1-4H3,(H,23,24).
What are the key properties of tert-butyl N-[[4-[[(cyanoamino)-phenoxymethylidene]amino]phenyl]methyl]-N-methylcarbamate?
tert-butyl N-[[4-[[(cyanoamino)-phenoxymethylidene]amino]phenyl]methyl]-N-methylcarbamate has a molecular weight of 380.45 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 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]methyl]-N-methylcarbamate is sourced from PubChem (CID 178084259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).