2-[2-[(4-cyanophenyl)methyl-methylamino]ethyl-methylamino]-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide

C25H27N5O2 — CID 137129834

IUPAC2-[2-[(4-cyanophenyl)methyl-methylamino]ethyl-methylamino]-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide
SMILESCN(CCN(C)Cc1ccc(C#N)cc1)CC(=O)N/N=C/c1c(O)ccc2ccccc12
InChIInChI=1S/C25H27N5O2/c1-29(17-20-9-7-19(15-26)8-10-20)13-14-30(2)18-25(32)28-27-16-23-22-6-4-3-5-21(22)11-12-24(23)31/h3-12,16,31H,13-14,17-18H2,1-2H3,(H,28,32)/b27-16+
InChIKeyLUYOTZBVLKPKBP-JVWAILMASA-N
MW429.52 g/mol
LogP2.93
Rot. Bonds9

About 2-[2-[(4-cyanophenyl)methyl-methylamino]ethyl-methylamino]-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide

2-[2-[(4-cyanophenyl)methyl-methylamino]ethyl-methylamino]-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide (PubChem CID 137129834) has the molecular formula C25H27N5O2 and a molecular weight of 429.52 g/mol. Its IUPAC name is 2-[2-[(4-cyanophenyl)methyl-methylamino]ethyl-methylamino]-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[2-[(4-cyanophenyl)methyl-methylamino]ethyl-methylamino]-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide
PubChem CID137129834
Molecular FormulaC25H27N5O2
Molecular Weight429.52 g/mol
Exact Mass429.22
IUPAC Name2-[2-[(4-cyanophenyl)methyl-methylamino]ethyl-methylamino]-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide
SMILESCN(CCN(C)Cc1ccc(C#N)cc1)CC(=O)N/N=C/c1c(O)ccc2ccccc12
InChIInChI=1S/C25H27N5O2/c1-29(17-20-9-7-19(15-26)8-10-20)13-14-30(2)18-25(32)28-27-16-23-22-6-4-3-5-21(22)11-12-24(23)31/h3-12,16,31H,13-14,17-18H2,1-2H3,(H,28,32)/b27-16+
InChIKeyLUYOTZBVLKPKBP-JVWAILMASA-N
XLogP2.93
TPSA91.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 52.93
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'}

Analyze 2-[2-[(4-cyanophenyl)methyl-methylamino]ethyl-methylamino]-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide with MolForge

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Related Compounds

Pyrrolidin-1-yl-acetic acid (2-hydroxy-naphthalen-1-ylmethylene)-hydrazide
CID 135411944
2-anilino-N'-[(1E)-(2-hydroxy-1-naphthyl)methylene]acetohydrazide
CID 135699116
N-Benzyl-2-{4-[(3-cyano-4-hydroxy-benzoyl)-hydrazonomethyl]-naphthalen-1-yl}-N-(2-dimethylamino-ethyl)-acetamide
CID 11027864
N'-[(2-hydroxy-1-naphthyl)methylene]-2-oxo-2-(1-pyrrolidinyl)acetohydrazide
CID 135438745
2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-[(E)-(2-hydroxy-3-propylphenyl)methylideneamino]acetamide
CID 136510242
2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
CID 136510218
2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-[(E)-(5-fluoro-2-hydroxy-3-propylphenyl)methylideneamino]acetamide
CID 136510224
2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-[(E)-(5-fluoro-2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
CID 136934936
US10196346, Example 4
CID 137136942
US10196346, Example 14
CID 137129825
US10196346, Example 27
CID 137129831
N-(2-(2-((2-HO-1-Naphthyl)methylene)hydrazino)-2-oxoethyl)-4-methylbenzamide
CID 135613045

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-cyanophenyl)methyl-methylamino]ethyl-methylamino]-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide?
The IUPAC name of 2-[2-[(4-cyanophenyl)methyl-methylamino]ethyl-methylamino]-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide (CID 137129834) is 2-[2-[(4-cyanophenyl)methyl-methylamino]ethyl-methylamino]-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-[2-[(4-cyanophenyl)methyl-methylamino]ethyl-methylamino]-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide?
The canonical SMILES for 2-[2-[(4-cyanophenyl)methyl-methylamino]ethyl-methylamino]-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide is CN(CCN(C)Cc1ccc(C#N)cc1)CC(=O)N/N=C/c1c(O)ccc2ccccc12.
What is the InChIKey of 2-[2-[(4-cyanophenyl)methyl-methylamino]ethyl-methylamino]-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide?
The InChIKey is LUYOTZBVLKPKBP-JVWAILMASA-N. The full InChI is InChI=1S/C25H27N5O2/c1-29(17-20-9-7-19(15-26)8-10-20)13-14-30(2)18-25(32)28-27-16-23-22-6-4-3-5-21(22)11-12-24(23)31/h3-12,16,31H,13-14,17-18H2,1-2H3,(H,28,32)/b27-16+.
What are the key properties of 2-[2-[(4-cyanophenyl)methyl-methylamino]ethyl-methylamino]-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide?
2-[2-[(4-cyanophenyl)methyl-methylamino]ethyl-methylamino]-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide has a molecular weight of 429.52 g/mol, XLogP of 2.93, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-cyanophenyl)methyl-methylamino]ethyl-methylamino]-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide is sourced from PubChem (CID 137129834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).