2-[(Z)-[(2R)-1,2-bis(4-methoxyphenyl)-2-[(1R)-3-oxo-1H-2-benzofuran-1-yl]ethylidene]amino]guanidine

C25H24N4O4 — CID 98557478

IUPAC2-[(Z)-[(2R)-1,2-bis(4-methoxyphenyl)-2-[(1R)-3-oxo-1H-2-benzofuran-1-yl]ethylidene]amino]guanidine
SMILESCOc1ccc(/C(=N\N=C(N)N)[C@@H](c2ccc(OC)cc2)[C@H]2OC(=O)c3ccccc32)cc1
InChIInChI=1S/C25H24N4O4/c1-31-17-11-7-15(8-12-17)21(23-19-5-3-4-6-20(19)24(30)33-23)22(28-29-25(26)27)16-9-13-18(32-2)14-10-16/h3-14,21,23H,1-2H3,(H4,26,27,29)/b28-22+/t21-,23+/m1/s1
InChIKeySCDHEMCYZBPAHK-VAHSXISZSA-N
MW444.49 g/mol
LogP3.38
Rot. Bonds7

About 2-[(Z)-[(2R)-1,2-bis(4-methoxyphenyl)-2-[(1R)-3-oxo-1H-2-benzofuran-1-yl]ethylidene]amino]guanidine

2-[(Z)-[(2R)-1,2-bis(4-methoxyphenyl)-2-[(1R)-3-oxo-1H-2-benzofuran-1-yl]ethylidene]amino]guanidine (PubChem CID 98557478) has the molecular formula C25H24N4O4 and a molecular weight of 444.49 g/mol. Its IUPAC name is 2-[(Z)-[(2R)-1,2-bis(4-methoxyphenyl)-2-[(1R)-3-oxo-1H-2-benzofuran-1-yl]ethylidene]amino]guanidine.

Molecular Properties

Compound Name2-[(Z)-[(2R)-1,2-bis(4-methoxyphenyl)-2-[(1R)-3-oxo-1H-2-benzofuran-1-yl]ethylidene]amino]guanidine
PubChem CID98557478
Molecular FormulaC25H24N4O4
Molecular Weight444.49 g/mol
Exact Mass444.18
IUPAC Name2-[(Z)-[(2R)-1,2-bis(4-methoxyphenyl)-2-[(1R)-3-oxo-1H-2-benzofuran-1-yl]ethylidene]amino]guanidine
SMILESCOc1ccc(/C(=N\N=C(N)N)[C@@H](c2ccc(OC)cc2)[C@H]2OC(=O)c3ccccc32)cc1
InChIInChI=1S/C25H24N4O4/c1-31-17-11-7-15(8-12-17)21(23-19-5-3-4-6-20(19)24(30)33-23)22(28-29-25(26)27)16-9-13-18(32-2)14-10-16/h3-14,21,23H,1-2H3,(H4,26,27,29)/b28-22+/t21-,23+/m1/s1
InChIKeySCDHEMCYZBPAHK-VAHSXISZSA-N
XLogP3.38
TPSA121.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 53.38
H-Bond Donors ≤ 52
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[(2R)-1,2-bis(4-methoxyphenyl)-2-[(1R)-3-oxo-1H-2-benzofuran-1-yl]ethylidene]amino]guanidine?
The IUPAC name of 2-[(Z)-[(2R)-1,2-bis(4-methoxyphenyl)-2-[(1R)-3-oxo-1H-2-benzofuran-1-yl]ethylidene]amino]guanidine (CID 98557478) is 2-[(Z)-[(2R)-1,2-bis(4-methoxyphenyl)-2-[(1R)-3-oxo-1H-2-benzofuran-1-yl]ethylidene]amino]guanidine.
What is the SMILES notation for 2-[(Z)-[(2R)-1,2-bis(4-methoxyphenyl)-2-[(1R)-3-oxo-1H-2-benzofuran-1-yl]ethylidene]amino]guanidine?
The canonical SMILES for 2-[(Z)-[(2R)-1,2-bis(4-methoxyphenyl)-2-[(1R)-3-oxo-1H-2-benzofuran-1-yl]ethylidene]amino]guanidine is COc1ccc(/C(=N\N=C(N)N)[C@@H](c2ccc(OC)cc2)[C@H]2OC(=O)c3ccccc32)cc1.
What is the InChIKey of 2-[(Z)-[(2R)-1,2-bis(4-methoxyphenyl)-2-[(1R)-3-oxo-1H-2-benzofuran-1-yl]ethylidene]amino]guanidine?
The InChIKey is SCDHEMCYZBPAHK-VAHSXISZSA-N. The full InChI is InChI=1S/C25H24N4O4/c1-31-17-11-7-15(8-12-17)21(23-19-5-3-4-6-20(19)24(30)33-23)22(28-29-25(26)27)16-9-13-18(32-2)14-10-16/h3-14,21,23H,1-2H3,(H4,26,27,29)/b28-22+/t21-,23+/m1/s1.
What are the key properties of 2-[(Z)-[(2R)-1,2-bis(4-methoxyphenyl)-2-[(1R)-3-oxo-1H-2-benzofuran-1-yl]ethylidene]amino]guanidine?
2-[(Z)-[(2R)-1,2-bis(4-methoxyphenyl)-2-[(1R)-3-oxo-1H-2-benzofuran-1-yl]ethylidene]amino]guanidine has a molecular weight of 444.49 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-[(2R)-1,2-bis(4-methoxyphenyl)-2-[(1R)-3-oxo-1H-2-benzofuran-1-yl]ethylidene]amino]guanidine is sourced from PubChem (CID 98557478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).