2-[2-[(4-cyanophenyl)methyl-methylamino]ethyl-methylamino]-N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide

C25H34N6O2 — CID 137129832

IUPAC2-[2-[(4-cyanophenyl)methyl-methylamino]ethyl-methylamino]-N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide
SMILESCCN(CC)c1ccc(/C=N/NC(=O)CN(C)CCN(C)Cc2ccc(C#N)cc2)c(O)c1
InChIInChI=1S/C25H34N6O2/c1-5-31(6-2)23-12-11-22(24(32)15-23)17-27-28-25(33)19-30(4)14-13-29(3)18-21-9-7-20(16-26)8-10-21/h7-12,15,17,32H,5-6,13-14,18-19H2,1-4H3,(H,28,33)/b27-17+
InChIKeyDGRSLBOUYIPTJH-WPWMEQJKSA-N
MW450.59 g/mol
LogP2.62
Rot. Bonds12

About 2-[2-[(4-cyanophenyl)methyl-methylamino]ethyl-methylamino]-N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide

2-[2-[(4-cyanophenyl)methyl-methylamino]ethyl-methylamino]-N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide (PubChem CID 137129832) has the molecular formula C25H34N6O2 and a molecular weight of 450.59 g/mol. Its IUPAC name is 2-[2-[(4-cyanophenyl)methyl-methylamino]ethyl-methylamino]-N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-[2-[(4-cyanophenyl)methyl-methylamino]ethyl-methylamino]-N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide
PubChem CID137129832
Molecular FormulaC25H34N6O2
Molecular Weight450.59 g/mol
Exact Mass450.27
IUPAC Name2-[2-[(4-cyanophenyl)methyl-methylamino]ethyl-methylamino]-N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide
SMILESCCN(CC)c1ccc(/C=N/NC(=O)CN(C)CCN(C)Cc2ccc(C#N)cc2)c(O)c1
InChIInChI=1S/C25H34N6O2/c1-5-31(6-2)23-12-11-22(24(32)15-23)17-27-28-25(33)19-30(4)14-13-29(3)18-21-9-7-20(16-26)8-10-21/h7-12,15,17,32H,5-6,13-14,18-19H2,1-4H3,(H,28,33)/b27-17+
InChIKeyDGRSLBOUYIPTJH-WPWMEQJKSA-N
XLogP2.62
TPSA95.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.59
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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
5-(Diethylamino)-2-({[4-(4-methylbenzyl)-1-piperazinyl]imino}methyl)phenol
CID 135501758
Benzylidenehydrazine derivative, 13
CID 135922678
N-benzyl-4-{2-[4-(diethylamino)-2-hydroxybenzylidene]hydrazino}-4-oxobutanamide
CID 135401468
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
US10196346, Example 10
CID 137129817
N'-(2-Hydroxybenzylidene)-2-(3-toluidino)acetohydrazide
CID 135479388
2-(2-(2-Hydroxybenzylidene)hydrazino)-N-(4-methylphenyl)-2-oxoacetamide
CID 135459122
(E)-4-[(4-Diethylamino-2-hydroxybenzylidene)amino]benzonitrile
CID 788959
4-(Diethylamino)-2-hydroxybenzaldehyde phenylhydrazone
CID 135458723

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-cyanophenyl)methyl-methylamino]ethyl-methylamino]-N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide?
The IUPAC name of 2-[2-[(4-cyanophenyl)methyl-methylamino]ethyl-methylamino]-N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide (CID 137129832) is 2-[2-[(4-cyanophenyl)methyl-methylamino]ethyl-methylamino]-N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-[2-[(4-cyanophenyl)methyl-methylamino]ethyl-methylamino]-N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide?
The canonical SMILES for 2-[2-[(4-cyanophenyl)methyl-methylamino]ethyl-methylamino]-N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide is CCN(CC)c1ccc(/C=N/NC(=O)CN(C)CCN(C)Cc2ccc(C#N)cc2)c(O)c1.
What is the InChIKey of 2-[2-[(4-cyanophenyl)methyl-methylamino]ethyl-methylamino]-N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide?
The InChIKey is DGRSLBOUYIPTJH-WPWMEQJKSA-N. The full InChI is InChI=1S/C25H34N6O2/c1-5-31(6-2)23-12-11-22(24(32)15-23)17-27-28-25(33)19-30(4)14-13-29(3)18-21-9-7-20(16-26)8-10-21/h7-12,15,17,32H,5-6,13-14,18-19H2,1-4H3,(H,28,33)/b27-17+.
What are the key properties of 2-[2-[(4-cyanophenyl)methyl-methylamino]ethyl-methylamino]-N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide?
2-[2-[(4-cyanophenyl)methyl-methylamino]ethyl-methylamino]-N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide has a molecular weight of 450.59 g/mol, XLogP of 2.62, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-cyanophenyl)methyl-methylamino]ethyl-methylamino]-N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide is sourced from PubChem (CID 137129832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).