N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3,5-ditert-butyl-4-hydroxy-N'-phenylbenzenecarboximidamide

C29H33N3O3 — CID 135602509

IUPACN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3,5-ditert-butyl-4-hydroxy-N'-phenylbenzenecarboximidamide
SMILESCC(C)(C)c1cc(/C(=N\c2ccccc2)N/N=C/c2ccc3c(c2)OCO3)cc(C(C)(C)C)c1O
InChIInChI=1S/C29H33N3O3/c1-28(2,3)22-15-20(16-23(26(22)33)29(4,5)6)27(31-21-10-8-7-9-11-21)32-30-17-19-12-13-24-25(14-19)35-18-34-24/h7-17,33H,18H2,1-6H3,(H,31,32)/b30-17+
InChIKeyTYNGDNVQNJRNIN-OCSSWDANSA-N
MW471.60 g/mol
LogP6.42
Rot. Bonds4

About N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3,5-ditert-butyl-4-hydroxy-N'-phenylbenzenecarboximidamide

N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3,5-ditert-butyl-4-hydroxy-N'-phenylbenzenecarboximidamide (PubChem CID 135602509) has the molecular formula C29H33N3O3 and a molecular weight of 471.60 g/mol. Its IUPAC name is N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3,5-ditert-butyl-4-hydroxy-N'-phenylbenzenecarboximidamide.

Molecular Properties

Compound NameN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3,5-ditert-butyl-4-hydroxy-N'-phenylbenzenecarboximidamide
PubChem CID135602509
Molecular FormulaC29H33N3O3
Molecular Weight471.60 g/mol
Exact Mass471.25
IUPAC NameN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3,5-ditert-butyl-4-hydroxy-N'-phenylbenzenecarboximidamide
SMILESCC(C)(C)c1cc(/C(=N\c2ccccc2)N/N=C/c2ccc3c(c2)OCO3)cc(C(C)(C)C)c1O
InChIInChI=1S/C29H33N3O3/c1-28(2,3)22-15-20(16-23(26(22)33)29(4,5)6)27(31-21-10-8-7-9-11-21)32-30-17-19-12-13-24-25(14-19)35-18-34-24/h7-17,33H,18H2,1-6H3,(H,31,32)/b30-17+
InChIKeyTYNGDNVQNJRNIN-OCSSWDANSA-N
XLogP6.42
TPSA75.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.60
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-N'-phenylpyridine-2-carboximidamide
CID 135722741
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]benzamide
CID 6894182
N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-N'-phenylpyridin-1-ium-2-carboximidamide
CID 135422495
N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3,5-ditert-butyl-4-hydroxy-N'-phenylbenzenecarboximidamide
CID 5229987
N-(1,3-benzodioxol-5-ylmethylideneamino)-2-(2-tert-butylphenoxy)acetamide
CID 19165092
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-hydroxy-2-methylpropanamide
CID 39818839
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-hydroxybenzamide
CID 5357673
N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 135642296
N-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-4-tert-butylbenzamide
CID 3988496
N-[(E)-(4-tert-butylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6902013
N'-[(E)-[4-[(E)-[(Z)-[anilino-(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]hydrazinylidene]methyl]phenyl]methylideneamino]-3,5-ditert-butyl-4-hydroxy-N-phenylbenzenecarboximidamide
CID 135602626
N-(1,3-benzodioxol-5-ylmethylideneamino)-2-phenylsulfanylpropanamide
CID 3110495

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3,5-ditert-butyl-4-hydroxy-N'-phenylbenzenecarboximidamide?
The IUPAC name of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3,5-ditert-butyl-4-hydroxy-N'-phenylbenzenecarboximidamide (CID 135602509) is N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3,5-ditert-butyl-4-hydroxy-N'-phenylbenzenecarboximidamide.
What is the SMILES notation for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3,5-ditert-butyl-4-hydroxy-N'-phenylbenzenecarboximidamide?
The canonical SMILES for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3,5-ditert-butyl-4-hydroxy-N'-phenylbenzenecarboximidamide is CC(C)(C)c1cc(/C(=N\c2ccccc2)N/N=C/c2ccc3c(c2)OCO3)cc(C(C)(C)C)c1O.
What is the InChIKey of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3,5-ditert-butyl-4-hydroxy-N'-phenylbenzenecarboximidamide?
The InChIKey is TYNGDNVQNJRNIN-OCSSWDANSA-N. The full InChI is InChI=1S/C29H33N3O3/c1-28(2,3)22-15-20(16-23(26(22)33)29(4,5)6)27(31-21-10-8-7-9-11-21)32-30-17-19-12-13-24-25(14-19)35-18-34-24/h7-17,33H,18H2,1-6H3,(H,31,32)/b30-17+.
What are the key properties of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3,5-ditert-butyl-4-hydroxy-N'-phenylbenzenecarboximidamide?
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3,5-ditert-butyl-4-hydroxy-N'-phenylbenzenecarboximidamide has a molecular weight of 471.60 g/mol, XLogP of 6.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3,5-ditert-butyl-4-hydroxy-N'-phenylbenzenecarboximidamide is sourced from PubChem (CID 135602509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).