(Z)-but-2-enedioic acid;2-[(4-cyanophenyl)methyl]-1-[3-[(4-methoxyphenyl)methyl]-2-pyridinyl]guanidine

C26H25N5O5 — CID 67840257

IUPAC(Z)-but-2-enedioic acid;2-[(4-cyanophenyl)methyl]-1-[3-[(4-methoxyphenyl)methyl]-2-pyridinyl]guanidine
SMILESCOc1ccc(Cc2cccnc2N/C(N)=N/Cc2ccc(C#N)cc2)cc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C22H21N5O.C4H4O4/c1-28-20-10-8-16(9-11-20)13-19-3-2-12-25-21(19)27-22(24)26-15-18-6-4-17(14-23)5-7-18;5-3(6)1-2-4(7)8/h2-12H,13,15H2,1H3,(H3,24,25,26,27);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyCJIXIABQBOOVSZ-BTJKTKAUSA-N
MW487.52 g/mol
LogP3.19
Rot. Bonds8

About (Z)-but-2-enedioic acid;2-[(4-cyanophenyl)methyl]-1-[3-[(4-methoxyphenyl)methyl]-2-pyridinyl]guanidine

(Z)-but-2-enedioic acid;2-[(4-cyanophenyl)methyl]-1-[3-[(4-methoxyphenyl)methyl]-2-pyridinyl]guanidine (PubChem CID 67840257) has the molecular formula C26H25N5O5 and a molecular weight of 487.52 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;2-[(4-cyanophenyl)methyl]-1-[3-[(4-methoxyphenyl)methyl]-2-pyridinyl]guanidine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;2-[(4-cyanophenyl)methyl]-1-[3-[(4-methoxyphenyl)methyl]-2-pyridinyl]guanidine
PubChem CID67840257
Molecular FormulaC26H25N5O5
Molecular Weight487.52 g/mol
Exact Mass487.19
IUPAC Name(Z)-but-2-enedioic acid;2-[(4-cyanophenyl)methyl]-1-[3-[(4-methoxyphenyl)methyl]-2-pyridinyl]guanidine
SMILESCOc1ccc(Cc2cccnc2N/C(N)=N/Cc2ccc(C#N)cc2)cc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C22H21N5O.C4H4O4/c1-28-20-10-8-16(9-11-20)13-19-3-2-12-25-21(19)27-22(24)26-15-18-6-4-17(14-23)5-7-18;5-3(6)1-2-4(7)8/h2-12H,13,15H2,1H3,(H3,24,25,26,27);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyCJIXIABQBOOVSZ-BTJKTKAUSA-N
XLogP3.19
TPSA170.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.52
LogP ≤ 53.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[(4-cyanophenyl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111052279
2-[(4-cyanophenyl)methyl]-1-(2,6-diethylphenyl)guanidine
CID 111052309
2-benzyl-1-(3-benzyl-2-pyridinyl)-3-methoxyguanidine
CID 54238051
1-cyano-2-[(4-methoxyphenyl)methyl]guanidine
CID 71332508
1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]guanidine
CID 56956540
2-benzyl-1-(4-methoxyphenyl)guanidine
CID 100672982
1-(4-methoxyphenyl)-2-[(4-phenoxyphenyl)methyl]guanidine
CID 111063266
(3-benzyl-2-pyridinyl)thiourea
CID 54298888
2-[(3-methoxyphenyl)methyl]-1-(3-nitro-2-pyridinyl)guanidine
CID 100574288
2-[(4-cyanophenyl)methyl]-1-(4-ethylphenyl)guanidine;hydroiodide
CID 111052316
methyl 4-[[[amino-(4-methoxyanilino)methylidene]amino]methyl]benzoate
CID 111024008
4-[[2-(methylaminomethyl)-3-pyridinyl]methyl]benzonitrile
CID 70196230

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;2-[(4-cyanophenyl)methyl]-1-[3-[(4-methoxyphenyl)methyl]-2-pyridinyl]guanidine?
The IUPAC name of (Z)-but-2-enedioic acid;2-[(4-cyanophenyl)methyl]-1-[3-[(4-methoxyphenyl)methyl]-2-pyridinyl]guanidine (CID 67840257) is (Z)-but-2-enedioic acid;2-[(4-cyanophenyl)methyl]-1-[3-[(4-methoxyphenyl)methyl]-2-pyridinyl]guanidine.
What is the SMILES notation for (Z)-but-2-enedioic acid;2-[(4-cyanophenyl)methyl]-1-[3-[(4-methoxyphenyl)methyl]-2-pyridinyl]guanidine?
The canonical SMILES for (Z)-but-2-enedioic acid;2-[(4-cyanophenyl)methyl]-1-[3-[(4-methoxyphenyl)methyl]-2-pyridinyl]guanidine is COc1ccc(Cc2cccnc2N/C(N)=N/Cc2ccc(C#N)cc2)cc1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;2-[(4-cyanophenyl)methyl]-1-[3-[(4-methoxyphenyl)methyl]-2-pyridinyl]guanidine?
The InChIKey is CJIXIABQBOOVSZ-BTJKTKAUSA-N. The full InChI is InChI=1S/C22H21N5O.C4H4O4/c1-28-20-10-8-16(9-11-20)13-19-3-2-12-25-21(19)27-22(24)26-15-18-6-4-17(14-23)5-7-18;5-3(6)1-2-4(7)8/h2-12H,13,15H2,1H3,(H3,24,25,26,27);1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;2-[(4-cyanophenyl)methyl]-1-[3-[(4-methoxyphenyl)methyl]-2-pyridinyl]guanidine?
(Z)-but-2-enedioic acid;2-[(4-cyanophenyl)methyl]-1-[3-[(4-methoxyphenyl)methyl]-2-pyridinyl]guanidine has a molecular weight of 487.52 g/mol, XLogP of 3.19, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;2-[(4-cyanophenyl)methyl]-1-[3-[(4-methoxyphenyl)methyl]-2-pyridinyl]guanidine is sourced from PubChem (CID 67840257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).