tert-butyl (NZ)-N-[acetamido-[(3-cyano-6-hydroxy-2-phenylbenzoyl)amino]methylidene]carbamate

C22H22N4O5 — CID 162489174

IUPACtert-butyl (NZ)-N-[acetamido-[(3-cyano-6-hydroxy-2-phenylbenzoyl)amino]methylidene]carbamate
SMILESCC(=O)N/C(=N/C(=O)OC(C)(C)C)NC(=O)c1c(O)ccc(C#N)c1-c1ccccc1
InChIInChI=1S/C22H22N4O5/c1-13(27)24-20(26-21(30)31-22(2,3)4)25-19(29)18-16(28)11-10-15(12-23)17(18)14-8-6-5-7-9-14/h5-11,28H,1-4H3,(H2,24,25,26,27,29,30)
InChIKeyYIKRMGRRJSNQKH-UHFFFAOYSA-N
MW422.44 g/mol
LogP3.09
Rot. Bonds2

About tert-butyl (NZ)-N-[acetamido-[(3-cyano-6-hydroxy-2-phenylbenzoyl)amino]methylidene]carbamate

tert-butyl (NZ)-N-[acetamido-[(3-cyano-6-hydroxy-2-phenylbenzoyl)amino]methylidene]carbamate (PubChem CID 162489174) has the molecular formula C22H22N4O5 and a molecular weight of 422.44 g/mol. Its IUPAC name is tert-butyl (NZ)-N-[acetamido-[(3-cyano-6-hydroxy-2-phenylbenzoyl)amino]methylidene]carbamate.

Molecular Properties

Compound Nametert-butyl (NZ)-N-[acetamido-[(3-cyano-6-hydroxy-2-phenylbenzoyl)amino]methylidene]carbamate
PubChem CID162489174
Molecular FormulaC22H22N4O5
Molecular Weight422.44 g/mol
Exact Mass422.16
IUPAC Nametert-butyl (NZ)-N-[acetamido-[(3-cyano-6-hydroxy-2-phenylbenzoyl)amino]methylidene]carbamate
SMILESCC(=O)N/C(=N/C(=O)OC(C)(C)C)NC(=O)c1c(O)ccc(C#N)c1-c1ccccc1
InChIInChI=1S/C22H22N4O5/c1-13(27)24-20(26-21(30)31-22(2,3)4)25-19(29)18-16(28)11-10-15(12-23)17(18)14-8-6-5-7-9-14/h5-11,28H,1-4H3,(H2,24,25,26,27,29,30)
InChIKeyYIKRMGRRJSNQKH-UHFFFAOYSA-N
XLogP3.09
TPSA140.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(N-acetylcarbamimidoyl)-3-cyano-6-hydroxy-2-phenylbenzamide
CID 162489117
4-hydroxy-2,3-diphenylbenzonitrile
CID 162768355
tert-butyl N-[amino-[(6-hydroxy-3-isocyano-2-phenoxybenzoyl)amino]methylidene]carbamate
CID 158110377
4-cyano-3-phenylphthalic acid
CID 151383359
2,3-diphenylbenzene-1,4-dicarbonitrile
CID 174765818
tert-butyl N-(1-phenylethenyl)carbamate
CID 24881759
tert-butyl 2,5-dimethyl-4-phenylfuran-3-carboxylate
CID 13130673
1-[6-(tert-butylamino)-3-hydroxy-2-phenylphenyl]ethanone
CID 102064211
diethyl butanedioate;2,3-diphenylbenzene-1,4-dicarbonitrile
CID 174765817
benzoic acid;tert-butyl acetate
CID 143820890
3-cyano-N-(diaminomethylidene)-2-(3,5-dichlorophenyl)-6-hydroxybenzamide
CID 146508042
3-cyano-2-ethyl-6-hydroxybenzoic acid
CID 130863076

Frequently Asked Questions

What is the IUPAC name of tert-butyl (NZ)-N-[acetamido-[(3-cyano-6-hydroxy-2-phenylbenzoyl)amino]methylidene]carbamate?
The IUPAC name of tert-butyl (NZ)-N-[acetamido-[(3-cyano-6-hydroxy-2-phenylbenzoyl)amino]methylidene]carbamate (CID 162489174) is tert-butyl (NZ)-N-[acetamido-[(3-cyano-6-hydroxy-2-phenylbenzoyl)amino]methylidene]carbamate.
What is the SMILES notation for tert-butyl (NZ)-N-[acetamido-[(3-cyano-6-hydroxy-2-phenylbenzoyl)amino]methylidene]carbamate?
The canonical SMILES for tert-butyl (NZ)-N-[acetamido-[(3-cyano-6-hydroxy-2-phenylbenzoyl)amino]methylidene]carbamate is CC(=O)N/C(=N/C(=O)OC(C)(C)C)NC(=O)c1c(O)ccc(C#N)c1-c1ccccc1.
What is the InChIKey of tert-butyl (NZ)-N-[acetamido-[(3-cyano-6-hydroxy-2-phenylbenzoyl)amino]methylidene]carbamate?
The InChIKey is YIKRMGRRJSNQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O5/c1-13(27)24-20(26-21(30)31-22(2,3)4)25-19(29)18-16(28)11-10-15(12-23)17(18)14-8-6-5-7-9-14/h5-11,28H,1-4H3,(H2,24,25,26,27,29,30).
What are the key properties of tert-butyl (NZ)-N-[acetamido-[(3-cyano-6-hydroxy-2-phenylbenzoyl)amino]methylidene]carbamate?
tert-butyl (NZ)-N-[acetamido-[(3-cyano-6-hydroxy-2-phenylbenzoyl)amino]methylidene]carbamate has a molecular weight of 422.44 g/mol, XLogP of 3.09, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (NZ)-N-[acetamido-[(3-cyano-6-hydroxy-2-phenylbenzoyl)amino]methylidene]carbamate is sourced from PubChem (CID 162489174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).