[(Z)-(1-amino-2,2-diphenylethylidene)amino] 2-(5-acetylperoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetate

C28H28N2O5 — CID 22101781

IUPAC[(Z)-(1-amino-2,2-diphenylethylidene)amino] 2-(5-acetylperoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetate
SMILESCC(=O)OOc1cccc2c1CCC(CC(=O)O/N=C(\N)C(c1ccccc1)c1ccccc1)C2
InChIInChI=1S/C28H28N2O5/c1-19(31)34-35-25-14-8-13-23-17-20(15-16-24(23)25)18-26(32)33-30-28(29)27(21-9-4-2-5-10-21)22-11-6-3-7-12-22/h2-14,20,27H,15-18H2,1H3,(H2,29,30)
InChIKeyHDVQNFVMHCQRJH-UHFFFAOYSA-N
MW472.54 g/mol
LogP4.69
Rot. Bonds8

About [(Z)-(1-amino-2,2-diphenylethylidene)amino] 2-(5-acetylperoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetate

[(Z)-(1-amino-2,2-diphenylethylidene)amino] 2-(5-acetylperoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetate (PubChem CID 22101781) has the molecular formula C28H28N2O5 and a molecular weight of 472.54 g/mol. Its IUPAC name is [(Z)-(1-amino-2,2-diphenylethylidene)amino] 2-(5-acetylperoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetate.

Molecular Properties

Compound Name[(Z)-(1-amino-2,2-diphenylethylidene)amino] 2-(5-acetylperoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetate
PubChem CID22101781
Molecular FormulaC28H28N2O5
Molecular Weight472.54 g/mol
Exact Mass472.20
IUPAC Name[(Z)-(1-amino-2,2-diphenylethylidene)amino] 2-(5-acetylperoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetate
SMILESCC(=O)OOc1cccc2c1CCC(CC(=O)O/N=C(\N)C(c1ccccc1)c1ccccc1)C2
InChIInChI=1S/C28H28N2O5/c1-19(31)34-35-25-14-8-13-23-17-20(15-16-24(23)25)18-26(32)33-30-28(29)27(21-9-4-2-5-10-21)22-11-6-3-7-12-22/h2-14,20,27H,15-18H2,1H3,(H2,29,30)
InChIKeyHDVQNFVMHCQRJH-UHFFFAOYSA-N
XLogP4.69
TPSA100.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2-[[5-[3-[(1-amino-2,2-diphenylethylidene)amino]oxy-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]propanoic acid
CID 57083680
2-[[6-(aminomethyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 23355312
[6-[(2-benzhydryl-1,3-oxazol-4-yl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl] propanoate
CID 67578255
2-[[6-[2-(3,3-diphenylpropylamino)-2-oxoethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 23355372
[6-(hydroxymethyl)-5,6,7,8-tetrahydronaphthalen-1-yl] 2-hydroxyacetate
CID 67758783
2-[[6-[(E)-3-amino-1-aminooxy-1-oxo-4,4-diphenylbut-2-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 67785495
methyl 2-[[6-[[benzhydrylcarbamoyl(methyl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate
CID 139633003
2-[[6-[[3,3-diphenylpropanoyl(methyl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 23355363
2-[[6-[[benzhydrylcarbamoyl(methyl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate
CID 23355304
(2S)-2-(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)propanamide
CID 123510289
[6-[[4-[(3-chlorophenyl)-phenylmethyl]pyrazol-1-yl]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl] acetate
CID 57060373
[6-[2-(4,5-diphenylimidazol-1-yl)ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl] acetate
CID 67698632

Frequently Asked Questions

What is the IUPAC name of [(Z)-(1-amino-2,2-diphenylethylidene)amino] 2-(5-acetylperoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetate?
The IUPAC name of [(Z)-(1-amino-2,2-diphenylethylidene)amino] 2-(5-acetylperoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetate (CID 22101781) is [(Z)-(1-amino-2,2-diphenylethylidene)amino] 2-(5-acetylperoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetate.
What is the SMILES notation for [(Z)-(1-amino-2,2-diphenylethylidene)amino] 2-(5-acetylperoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetate?
The canonical SMILES for [(Z)-(1-amino-2,2-diphenylethylidene)amino] 2-(5-acetylperoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetate is CC(=O)OOc1cccc2c1CCC(CC(=O)O/N=C(\N)C(c1ccccc1)c1ccccc1)C2.
What is the InChIKey of [(Z)-(1-amino-2,2-diphenylethylidene)amino] 2-(5-acetylperoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetate?
The InChIKey is HDVQNFVMHCQRJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O5/c1-19(31)34-35-25-14-8-13-23-17-20(15-16-24(23)25)18-26(32)33-30-28(29)27(21-9-4-2-5-10-21)22-11-6-3-7-12-22/h2-14,20,27H,15-18H2,1H3,(H2,29,30).
What are the key properties of [(Z)-(1-amino-2,2-diphenylethylidene)amino] 2-(5-acetylperoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetate?
[(Z)-(1-amino-2,2-diphenylethylidene)amino] 2-(5-acetylperoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetate has a molecular weight of 472.54 g/mol, XLogP of 4.69, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-(1-amino-2,2-diphenylethylidene)amino] 2-(5-acetylperoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetate is sourced from PubChem (CID 22101781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).