2-[2-[benzyl(methyl)amino]ethyl-methylamino]-N-[(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]acetamide

C28H42N4O2 — CID 135896334

IUPAC2-[2-[benzyl(methyl)amino]ethyl-methylamino]-N-[(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]acetamide
SMILESCN(CCN(C)Cc1ccccc1)CC(=O)N/N=C/c1cc(C(C)(C)C)cc(C(C)(C)C)c1O
InChIInChI=1S/C28H42N4O2/c1-27(2,3)23-16-22(26(34)24(17-23)28(4,5)6)18-29-30-25(33)20-32(8)15-14-31(7)19-21-12-10-9-11-13-21/h9-13,16-18,34H,14-15,19-20H2,1-8H3,(H,30,33)/b29-18+
InChIKeyAAARDWDLXGEFEM-RDRPBHBLSA-N
MW466.67 g/mol
LogP4.50
Rot. Bonds9

About 2-[2-[benzyl(methyl)amino]ethyl-methylamino]-N-[(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]acetamide

2-[2-[benzyl(methyl)amino]ethyl-methylamino]-N-[(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]acetamide (PubChem CID 135896334) has the molecular formula C28H42N4O2 and a molecular weight of 466.67 g/mol. Its IUPAC name is 2-[2-[benzyl(methyl)amino]ethyl-methylamino]-N-[(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[2-[benzyl(methyl)amino]ethyl-methylamino]-N-[(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]acetamide
PubChem CID135896334
Molecular FormulaC28H42N4O2
Molecular Weight466.67 g/mol
Exact Mass466.33
IUPAC Name2-[2-[benzyl(methyl)amino]ethyl-methylamino]-N-[(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]acetamide
SMILESCN(CCN(C)Cc1ccccc1)CC(=O)N/N=C/c1cc(C(C)(C)C)cc(C(C)(C)C)c1O
InChIInChI=1S/C28H42N4O2/c1-27(2,3)23-16-22(26(34)24(17-23)28(4,5)6)18-29-30-25(33)20-32(8)15-14-31(7)19-21-12-10-9-11-13-21/h9-13,16-18,34H,14-15,19-20H2,1-8H3,(H,30,33)/b29-18+
InChIKeyAAARDWDLXGEFEM-RDRPBHBLSA-N
XLogP4.50
TPSA68.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.67
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(Z)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-3-phenylurea
CID 136690347
2-[2-[(4-tert-butylphenyl)methyl-methylamino]ethyl-methylamino]-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
CID 135896337
[(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]urea
CID 135824495
N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-phenylacetamide
CID 136786095
N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[2-[(3-methoxyphenyl)methyl-methylamino]ethyl-methylamino]acetamide
CID 137129813
ethyl N-[(Z)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]carbamate
CID 136749406
(2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-3-phenylpropanoic acid
CID 136740415
2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-N-(2-hydroxyphenyl)acetamide
CID 136814304
N-[(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-4-methoxybenzamide
CID 136934925
N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-[methyl(2-propoxyethyl)amino]acetamide
CID 136988218
2,4-ditert-butyl-6-[3-[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]propyl-methylamino]propyliminomethyl]phenol
CID 136790281
N-[[3-[(acetylhydrazinylidene)methyl]-5-tert-butyl-2-hydroxyphenyl]methylideneamino]acetamide
CID 829520

Frequently Asked Questions

What is the IUPAC name of 2-[2-[benzyl(methyl)amino]ethyl-methylamino]-N-[(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[2-[benzyl(methyl)amino]ethyl-methylamino]-N-[(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]acetamide (CID 135896334) is 2-[2-[benzyl(methyl)amino]ethyl-methylamino]-N-[(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[2-[benzyl(methyl)amino]ethyl-methylamino]-N-[(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[2-[benzyl(methyl)amino]ethyl-methylamino]-N-[(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]acetamide is CN(CCN(C)Cc1ccccc1)CC(=O)N/N=C/c1cc(C(C)(C)C)cc(C(C)(C)C)c1O.
What is the InChIKey of 2-[2-[benzyl(methyl)amino]ethyl-methylamino]-N-[(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]acetamide?
The InChIKey is AAARDWDLXGEFEM-RDRPBHBLSA-N. The full InChI is InChI=1S/C28H42N4O2/c1-27(2,3)23-16-22(26(34)24(17-23)28(4,5)6)18-29-30-25(33)20-32(8)15-14-31(7)19-21-12-10-9-11-13-21/h9-13,16-18,34H,14-15,19-20H2,1-8H3,(H,30,33)/b29-18+.
What are the key properties of 2-[2-[benzyl(methyl)amino]ethyl-methylamino]-N-[(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]acetamide?
2-[2-[benzyl(methyl)amino]ethyl-methylamino]-N-[(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]acetamide has a molecular weight of 466.67 g/mol, XLogP of 4.50, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[benzyl(methyl)amino]ethyl-methylamino]-N-[(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 135896334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).