bis((E)-but-2-enedioic acid);6-ethyl-2-[2-methoxy-3-(methylaminomethyl)phenoxy]pyridine-3-carbonitrile

C25H27N3O10 — CID 69411459

IUPACbis((E)-but-2-enedioic acid);6-ethyl-2-[2-methoxy-3-(methylaminomethyl)phenoxy]pyridine-3-carbonitrile
SMILESCCc1ccc(C#N)c(Oc2cccc(CNC)c2OC)n1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H19N3O2.2C4H4O4/c1-4-14-9-8-12(10-18)17(20-14)22-15-7-5-6-13(11-19-2)16(15)21-3;2*5-3(6)1-2-4(7)8/h5-9,19H,4,11H2,1-3H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
InChIKeyXRLFUQAXUWTGQB-LVEZLNDCSA-N
MW529.50 g/mol
LogP2.46
Rot. Bonds10

About bis((E)-but-2-enedioic acid);6-ethyl-2-[2-methoxy-3-(methylaminomethyl)phenoxy]pyridine-3-carbonitrile

bis((E)-but-2-enedioic acid);6-ethyl-2-[2-methoxy-3-(methylaminomethyl)phenoxy]pyridine-3-carbonitrile (PubChem CID 69411459) has the molecular formula C25H27N3O10 and a molecular weight of 529.50 g/mol. Its IUPAC name is bis((E)-but-2-enedioic acid);6-ethyl-2-[2-methoxy-3-(methylaminomethyl)phenoxy]pyridine-3-carbonitrile.

Molecular Properties

Compound Namebis((E)-but-2-enedioic acid);6-ethyl-2-[2-methoxy-3-(methylaminomethyl)phenoxy]pyridine-3-carbonitrile
PubChem CID69411459
Molecular FormulaC25H27N3O10
Molecular Weight529.50 g/mol
Exact Mass529.17
IUPAC Namebis((E)-but-2-enedioic acid);6-ethyl-2-[2-methoxy-3-(methylaminomethyl)phenoxy]pyridine-3-carbonitrile
SMILESCCc1ccc(C#N)c(Oc2cccc(CNC)c2OC)n1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H19N3O2.2C4H4O4/c1-4-14-9-8-12(10-18)17(20-14)22-15-7-5-6-13(11-19-2)16(15)21-3;2*5-3(6)1-2-4(7)8/h5-9,19H,4,11H2,1-3H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
InChIKeyXRLFUQAXUWTGQB-LVEZLNDCSA-N
XLogP2.46
TPSA216.37 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.50
LogP ≤ 52.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

bis(2-[3-(aminomethyl)-2-ethylphenoxy]-4-chlorobenzonitrile);(E)-but-2-enedioic acid
CID 131725985
methyl 2-(3-cyano-2-methoxyphenyl)acetate
CID 134658149
2-[(3-cyano-2-pyridinyl)sulfanyl]-N-[(2,3-dimethoxyphenyl)methyl]acetamide
CID 53365772
4-cyano-2-ethyl-3-methoxybenzoic acid
CID 118821974
N-[(2,3-dimethoxyphenyl)methyl]-2-methoxyacetamide
CID 47161214
1-[2-(2-ethylphenoxy)phenyl]-N-methylmethanamine
CID 43283795
2-[2-methoxy-6-(methylaminomethyl)phenoxy]-N-(2-methylbutan-2-yl)acetamide
CID 61486522
(Z)-4-[(2-methoxyphenyl)methylamino]-4-oxobut-2-enoic acid
CID 45100336
N-[(2,3-dimethoxyphenyl)methyl]-2,3-diethylquinoxaline-6-carboxamide
CID 22588087
N-[(2,3-dimethoxyphenyl)methyl]-2-(4-methoxyphenyl)acetamide
CID 46590636
N-[(2,3-dimethoxyphenyl)methyl]hydroxylamine
CID 11572077
2-(2-cyanophenoxy)-N-[(2,3-dimethoxyphenyl)methyl]-N-methylacetamide
CID 7718911

Frequently Asked Questions

What is the IUPAC name of bis((E)-but-2-enedioic acid);6-ethyl-2-[2-methoxy-3-(methylaminomethyl)phenoxy]pyridine-3-carbonitrile?
The IUPAC name of bis((E)-but-2-enedioic acid);6-ethyl-2-[2-methoxy-3-(methylaminomethyl)phenoxy]pyridine-3-carbonitrile (CID 69411459) is bis((E)-but-2-enedioic acid);6-ethyl-2-[2-methoxy-3-(methylaminomethyl)phenoxy]pyridine-3-carbonitrile.
What is the SMILES notation for bis((E)-but-2-enedioic acid);6-ethyl-2-[2-methoxy-3-(methylaminomethyl)phenoxy]pyridine-3-carbonitrile?
The canonical SMILES for bis((E)-but-2-enedioic acid);6-ethyl-2-[2-methoxy-3-(methylaminomethyl)phenoxy]pyridine-3-carbonitrile is CCc1ccc(C#N)c(Oc2cccc(CNC)c2OC)n1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.
What is the InChIKey of bis((E)-but-2-enedioic acid);6-ethyl-2-[2-methoxy-3-(methylaminomethyl)phenoxy]pyridine-3-carbonitrile?
The InChIKey is XRLFUQAXUWTGQB-LVEZLNDCSA-N. The full InChI is InChI=1S/C17H19N3O2.2C4H4O4/c1-4-14-9-8-12(10-18)17(20-14)22-15-7-5-6-13(11-19-2)16(15)21-3;2*5-3(6)1-2-4(7)8/h5-9,19H,4,11H2,1-3H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+.
What are the key properties of bis((E)-but-2-enedioic acid);6-ethyl-2-[2-methoxy-3-(methylaminomethyl)phenoxy]pyridine-3-carbonitrile?
bis((E)-but-2-enedioic acid);6-ethyl-2-[2-methoxy-3-(methylaminomethyl)phenoxy]pyridine-3-carbonitrile has a molecular weight of 529.50 g/mol, XLogP of 2.46, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis((E)-but-2-enedioic acid);6-ethyl-2-[2-methoxy-3-(methylaminomethyl)phenoxy]pyridine-3-carbonitrile is sourced from PubChem (CID 69411459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).