N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-[methyl-[2-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]ethyl]amino]acetamide

C25H34F3N5O2 — CID 137129817

IUPACN-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-[methyl-[2-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]ethyl]amino]acetamide
SMILESCCN(CC)c1ccc(/C=N/NC(=O)CN(C)CCN(C)Cc2cccc(C(F)(F)F)c2)c(O)c1
InChIInChI=1S/C25H34F3N5O2/c1-5-33(6-2)22-11-10-20(23(34)15-22)16-29-30-24(35)18-32(4)13-12-31(3)17-19-8-7-9-21(14-19)25(26,27)28/h7-11,14-16,34H,5-6,12-13,17-18H2,1-4H3,(H,30,35)/b29-16+
InChIKeyCOTOWFINHCHWCO-MUFRIFMGSA-N
MW493.57 g/mol
LogP3.77
Rot. Bonds12

About N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-[methyl-[2-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]ethyl]amino]acetamide

N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-[methyl-[2-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]ethyl]amino]acetamide (PubChem CID 137129817) has the molecular formula C25H34F3N5O2 and a molecular weight of 493.57 g/mol. Its IUPAC name is N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-[methyl-[2-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]ethyl]amino]acetamide.

Molecular Properties

Compound NameN-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-[methyl-[2-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]ethyl]amino]acetamide
PubChem CID137129817
Molecular FormulaC25H34F3N5O2
Molecular Weight493.57 g/mol
Exact Mass493.27
IUPAC NameN-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-[methyl-[2-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]ethyl]amino]acetamide
SMILESCCN(CC)c1ccc(/C=N/NC(=O)CN(C)CCN(C)Cc2cccc(C(F)(F)F)c2)c(O)c1
InChIInChI=1S/C25H34F3N5O2/c1-5-33(6-2)22-11-10-20(23(34)15-22)16-29-30-24(35)18-32(4)13-12-31(3)17-19-8-7-9-21(14-19)25(26,27)28/h7-11,14-16,34H,5-6,12-13,17-18H2,1-4H3,(H,30,35)/b29-16+
InChIKeyCOTOWFINHCHWCO-MUFRIFMGSA-N
XLogP3.77
TPSA71.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.57
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-(2-(3-Allyl-2-hydroxybenzylidene)hydrazino)-N-(4-methylphenyl)-2-oxoacetamide
CID 135433321
Benzylidenehydrazine derivative, 13
CID 135922678
N'-(3-allyl-2-hydroxybenzylidene)-2-(4-toluidino)propanohydrazide
CID 135401434
N-benzyl-4-{2-[4-(diethylamino)-2-hydroxybenzylidene]hydrazino}-4-oxobutanamide
CID 135401468
N'-(3-allyl-2-hydroxybenzylidene)-4-[(4-methylphenyl)amino]butanohydrazide
CID 135425036
N'-[(1E)-(3-allyl-2-hydroxyphenyl)methylene]-2-[(3-methylphenyl)amino]propanohydrazide
CID 135439753
N'-(3-allyl-2-hydroxybenzylidene)-2-anilinoacetohydrazide
CID 135490294
5-(diethylamino)-2-[(E)-[(3-methylphenyl)hydrazinylidene]methyl]phenol
CID 135521597
N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]acetamide
CID 145978256
N'-[4-(diethylamino)-2-hydroxybenzylidene]benzohydrazide
CID 135472455
N'-(2-Hydroxybenzylidene)-2-(3-toluidino)acetohydrazide
CID 135479388
2-(2-(2-Hydroxybenzylidene)hydrazino)-N-(4-methylphenyl)-2-oxoacetamide
CID 135459122

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-[methyl-[2-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]ethyl]amino]acetamide?
The IUPAC name of N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-[methyl-[2-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]ethyl]amino]acetamide (CID 137129817) is N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-[methyl-[2-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]ethyl]amino]acetamide.
What is the SMILES notation for N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-[methyl-[2-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]ethyl]amino]acetamide?
The canonical SMILES for N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-[methyl-[2-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]ethyl]amino]acetamide is CCN(CC)c1ccc(/C=N/NC(=O)CN(C)CCN(C)Cc2cccc(C(F)(F)F)c2)c(O)c1.
What is the InChIKey of N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-[methyl-[2-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]ethyl]amino]acetamide?
The InChIKey is COTOWFINHCHWCO-MUFRIFMGSA-N. The full InChI is InChI=1S/C25H34F3N5O2/c1-5-33(6-2)22-11-10-20(23(34)15-22)16-29-30-24(35)18-32(4)13-12-31(3)17-19-8-7-9-21(14-19)25(26,27)28/h7-11,14-16,34H,5-6,12-13,17-18H2,1-4H3,(H,30,35)/b29-16+.
What are the key properties of N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-[methyl-[2-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]ethyl]amino]acetamide?
N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-[methyl-[2-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]ethyl]amino]acetamide has a molecular weight of 493.57 g/mol, XLogP of 3.77, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-[methyl-[2-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]ethyl]amino]acetamide is sourced from PubChem (CID 137129817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).