N-[(E)-[4-[2-[benzyl-[2-(dimethylamino)ethyl]amino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-3-cyano-4-hydroxybenzamide

C32H31N5O3 — CID 11027864

IUPACN-[(E)-[4-[2-[benzyl-[2-(dimethylamino)ethyl]amino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-3-cyano-4-hydroxybenzamide
SMILESCN(C)CCN(Cc1ccccc1)C(=O)Cc1ccc(/C=N/NC(=O)c2ccc(O)c(C#N)c2)c2ccccc12
InChIInChI=1S/C32H31N5O3/c1-36(2)16-17-37(22-23-8-4-3-5-9-23)31(39)19-24-12-13-26(29-11-7-6-10-28(24)29)21-34-35-32(40)25-14-15-30(38)27(18-25)20-33/h3-15,18,21,38H,16-17,19,22H2,1-2H3,(H,35,40)/b34-21+
InChIKeyZHBGAAQPJPITSF-KEIPNQJHSA-N
MW533.63 g/mol
LogP4.31
Rot. Bonds10

About N-[(E)-[4-[2-[benzyl-[2-(dimethylamino)ethyl]amino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-3-cyano-4-hydroxybenzamide

N-[(E)-[4-[2-[benzyl-[2-(dimethylamino)ethyl]amino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-3-cyano-4-hydroxybenzamide (PubChem CID 11027864) has the molecular formula C32H31N5O3 and a molecular weight of 533.63 g/mol. Its IUPAC name is N-[(E)-[4-[2-[benzyl-[2-(dimethylamino)ethyl]amino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-3-cyano-4-hydroxybenzamide.

Molecular Properties

Compound NameN-[(E)-[4-[2-[benzyl-[2-(dimethylamino)ethyl]amino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-3-cyano-4-hydroxybenzamide
PubChem CID11027864
Molecular FormulaC32H31N5O3
Molecular Weight533.63 g/mol
Exact Mass533.24
IUPAC NameN-[(E)-[4-[2-[benzyl-[2-(dimethylamino)ethyl]amino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-3-cyano-4-hydroxybenzamide
SMILESCN(C)CCN(Cc1ccccc1)C(=O)Cc1ccc(/C=N/NC(=O)c2ccc(O)c(C#N)c2)c2ccccc12
InChIInChI=1S/C32H31N5O3/c1-36(2)16-17-37(22-23-8-4-3-5-9-23)31(39)19-24-12-13-26(29-11-7-6-10-28(24)29)21-34-35-32(40)25-14-15-30(38)27(18-25)20-33/h3-15,18,21,38H,16-17,19,22H2,1-2H3,(H,35,40)/b34-21+
InChIKeyZHBGAAQPJPITSF-KEIPNQJHSA-N
XLogP4.31
TPSA109.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.63
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-cyano-4-hydroxy-N-[(E)-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]naphthalen-1-yl]methylideneamino]benzamide
CID 10434112
N-[(E)-[4-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]naphthalen-1-yl]methylideneamino]-3-cyano-4-hydroxybenzamide
CID 10864579
3-Chloro-4-hydroxy-benzoic acid {4-[2-(4-benzyl-piperazin-1-yl)-2-oxo-ethyl]-naphthalen-1-ylmethylene}-hydrazide
CID 10929597
2-{4-[(3-Cyano-4-hydroxy-benzoyl)-hydrazonomethyl]-naphthalen-1-yl}-N,N-diethyl-acetamide
CID 11048232
3-Chloro-4-hydroxy-benzoic acid {4-[2-(4-methyl-piperazin-1-yl)-2-oxo-ethyl]-naphthalen-1-ylmethylene}-hydrazide
CID 11048896
N-Benzyl-2-{4-[(3-chloro-4-hydroxy-benzoyl)-hydrazonomethyl]-naphthalen-1-yl}-N-(2-dimethylamino-ethyl)-acetamide
CID 11103530
2-{4-[(3-Chloro-4-hydroxy-benzoyl)-hydrazonomethyl]-naphthalen-1-yl}-N-(2-dimethylamino-ethyl)-N-methyl-acetamide
CID 11113396
3-Cyano-4-hydroxy-benzoic acid (4-hydroxymethyl-naphthalen-1-ylmethylene)-hydrazide
CID 11782911
2-[4-(4-cyanobenzoyl)piperazin-1-yl]-N-[(E)-(5-fluoro-2-hydroxy-3-propylphenyl)methylideneamino]acetamide
CID 136510225
Slu-PP-332
CID 5338394
3,5-ditert-butyl-4-hydroxy-N'-[(3-hydroxy-2-naphthyl)methylene]benzohydrazide
CID 135437725
2-[4-(4-cyanobenzoyl)piperazin-1-yl]-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
CID 136268304

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-[2-[benzyl-[2-(dimethylamino)ethyl]amino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-3-cyano-4-hydroxybenzamide?
The IUPAC name of N-[(E)-[4-[2-[benzyl-[2-(dimethylamino)ethyl]amino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-3-cyano-4-hydroxybenzamide (CID 11027864) is N-[(E)-[4-[2-[benzyl-[2-(dimethylamino)ethyl]amino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-3-cyano-4-hydroxybenzamide.
What is the SMILES notation for N-[(E)-[4-[2-[benzyl-[2-(dimethylamino)ethyl]amino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-3-cyano-4-hydroxybenzamide?
The canonical SMILES for N-[(E)-[4-[2-[benzyl-[2-(dimethylamino)ethyl]amino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-3-cyano-4-hydroxybenzamide is CN(C)CCN(Cc1ccccc1)C(=O)Cc1ccc(/C=N/NC(=O)c2ccc(O)c(C#N)c2)c2ccccc12.
What is the InChIKey of N-[(E)-[4-[2-[benzyl-[2-(dimethylamino)ethyl]amino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-3-cyano-4-hydroxybenzamide?
The InChIKey is ZHBGAAQPJPITSF-KEIPNQJHSA-N. The full InChI is InChI=1S/C32H31N5O3/c1-36(2)16-17-37(22-23-8-4-3-5-9-23)31(39)19-24-12-13-26(29-11-7-6-10-28(24)29)21-34-35-32(40)25-14-15-30(38)27(18-25)20-33/h3-15,18,21,38H,16-17,19,22H2,1-2H3,(H,35,40)/b34-21+.
What are the key properties of N-[(E)-[4-[2-[benzyl-[2-(dimethylamino)ethyl]amino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-3-cyano-4-hydroxybenzamide?
N-[(E)-[4-[2-[benzyl-[2-(dimethylamino)ethyl]amino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-3-cyano-4-hydroxybenzamide has a molecular weight of 533.63 g/mol, XLogP of 4.31, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-[2-[benzyl-[2-(dimethylamino)ethyl]amino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-3-cyano-4-hydroxybenzamide is sourced from PubChem (CID 11027864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).