bis[(E)-[1-(4-cyanophenyl)-2,2-dimethylpropylidene]amino] carbonate

C25H26N4O3 — CID 176770977

IUPACbis[(E)-[1-(4-cyanophenyl)-2,2-dimethylpropylidene]amino] carbonate
SMILESCC(C)(C)/C(=N\OC(=O)O/N=C(/c1ccc(C#N)cc1)C(C)(C)C)c1ccc(C#N)cc1
InChIInChI=1S/C25H26N4O3/c1-24(2,3)21(19-11-7-17(15-26)8-12-19)28-31-23(30)32-29-22(25(4,5)6)20-13-9-18(16-27)10-14-20/h7-14H,1-6H3/b28-21-,29-22-
InChIKeyNZWAVJOKIDXXQI-TWHPYYNWSA-N
MW430.51 g/mol
LogP5.78
Rot. Bonds4

About bis[(E)-[1-(4-cyanophenyl)-2,2-dimethylpropylidene]amino] carbonate

bis[(E)-[1-(4-cyanophenyl)-2,2-dimethylpropylidene]amino] carbonate (PubChem CID 176770977) has the molecular formula C25H26N4O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is bis[(E)-[1-(4-cyanophenyl)-2,2-dimethylpropylidene]amino] carbonate.

Molecular Properties

Compound Namebis[(E)-[1-(4-cyanophenyl)-2,2-dimethylpropylidene]amino] carbonate
PubChem CID176770977
Molecular FormulaC25H26N4O3
Molecular Weight430.51 g/mol
Exact Mass430.20
IUPAC Namebis[(E)-[1-(4-cyanophenyl)-2,2-dimethylpropylidene]amino] carbonate
SMILESCC(C)(C)/C(=N\OC(=O)O/N=C(/c1ccc(C#N)cc1)C(C)(C)C)c1ccc(C#N)cc1
InChIInChI=1S/C25H26N4O3/c1-24(2,3)21(19-11-7-17(15-26)8-12-19)28-31-23(30)32-29-22(25(4,5)6)20-13-9-18(16-27)10-14-20/h7-14H,1-6H3/b28-21-,29-22-
InChIKeyNZWAVJOKIDXXQI-TWHPYYNWSA-N
XLogP5.78
TPSA107.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.51
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(2-hydroxy-2-methylpropanoyl)benzonitrile
CID 13026809
[1-(4-cyanophenyl)-2-methyl-1-oxopropan-2-yl] acetate
CID 146010010
4-[2-[(2-methylpropan-2-yl)oxy]acetyl]benzonitrile
CID 43800326
4-(4-cyanophenyl)benzoic acid;ethane
CID 143220259
N'-(4-tert-butylbenzoyl)-4-cyanobenzohydrazide
CID 7980032
N-(1-aminoethylidene)-4-cyanobenzamide
CID 130019001
4-[4-(4-cyanophenyl)phenyl]benzoic acid
CID 102170624
cyanomethyl 4-cyanobenzoate
CID 147259846
carbamoyl 4-cyanobenzoate
CID 174813888
4-cyanobenzoyl bromide
CID 22321969
4-(5,5-dimethylhexanoyl)benzonitrile
CID 157255786
N-(4-cyanophenyl)-2,2-dimethylpropanamide
CID 4927441

Frequently Asked Questions

What is the IUPAC name of bis[(E)-[1-(4-cyanophenyl)-2,2-dimethylpropylidene]amino] carbonate?
The IUPAC name of bis[(E)-[1-(4-cyanophenyl)-2,2-dimethylpropylidene]amino] carbonate (CID 176770977) is bis[(E)-[1-(4-cyanophenyl)-2,2-dimethylpropylidene]amino] carbonate.
What is the SMILES notation for bis[(E)-[1-(4-cyanophenyl)-2,2-dimethylpropylidene]amino] carbonate?
The canonical SMILES for bis[(E)-[1-(4-cyanophenyl)-2,2-dimethylpropylidene]amino] carbonate is CC(C)(C)/C(=N\OC(=O)O/N=C(/c1ccc(C#N)cc1)C(C)(C)C)c1ccc(C#N)cc1.
What is the InChIKey of bis[(E)-[1-(4-cyanophenyl)-2,2-dimethylpropylidene]amino] carbonate?
The InChIKey is NZWAVJOKIDXXQI-TWHPYYNWSA-N. The full InChI is InChI=1S/C25H26N4O3/c1-24(2,3)21(19-11-7-17(15-26)8-12-19)28-31-23(30)32-29-22(25(4,5)6)20-13-9-18(16-27)10-14-20/h7-14H,1-6H3/b28-21-,29-22-.
What are the key properties of bis[(E)-[1-(4-cyanophenyl)-2,2-dimethylpropylidene]amino] carbonate?
bis[(E)-[1-(4-cyanophenyl)-2,2-dimethylpropylidene]amino] carbonate has a molecular weight of 430.51 g/mol, XLogP of 5.78, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(E)-[1-(4-cyanophenyl)-2,2-dimethylpropylidene]amino] carbonate is sourced from PubChem (CID 176770977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).