2-hydroxy-4-methoxy-N-(2-methoxyethanimidoyl)-5-propan-2-yl-N-(4-sulfanylphenyl)benzenecarboximidamide

C20H25N3O3S — CID 136631609

IUPAC2-hydroxy-4-methoxy-N-(2-methoxyethanimidoyl)-5-propan-2-yl-N-(4-sulfanylphenyl)benzenecarboximidamide
SMILES[H]/N=C(\COC)N(/C(=N/[H])c1cc(C(C)C)c(OC)cc1O)c1ccc(S)cc1
InChIInChI=1S/C20H25N3O3S/c1-12(2)15-9-16(17(24)10-18(15)26-4)20(22)23(19(21)11-25-3)13-5-7-14(27)8-6-13/h5-10,12,21-22,24,27H,11H2,1-4H3/b21-19+,22-20+
InChIKeyZLJDPVZVQVPOJJ-FLFKKZLDSA-N
MW387.51 g/mol
LogP4.27
Rot. Bonds6

About 2-hydroxy-4-methoxy-N-(2-methoxyethanimidoyl)-5-propan-2-yl-N-(4-sulfanylphenyl)benzenecarboximidamide

2-hydroxy-4-methoxy-N-(2-methoxyethanimidoyl)-5-propan-2-yl-N-(4-sulfanylphenyl)benzenecarboximidamide (PubChem CID 136631609) has the molecular formula C20H25N3O3S and a molecular weight of 387.51 g/mol. Its IUPAC name is 2-hydroxy-4-methoxy-N-(2-methoxyethanimidoyl)-5-propan-2-yl-N-(4-sulfanylphenyl)benzenecarboximidamide.

Molecular Properties

Compound Name2-hydroxy-4-methoxy-N-(2-methoxyethanimidoyl)-5-propan-2-yl-N-(4-sulfanylphenyl)benzenecarboximidamide
PubChem CID136631609
Molecular FormulaC20H25N3O3S
Molecular Weight387.51 g/mol
Exact Mass387.16
IUPAC Name2-hydroxy-4-methoxy-N-(2-methoxyethanimidoyl)-5-propan-2-yl-N-(4-sulfanylphenyl)benzenecarboximidamide
SMILES[H]/N=C(\COC)N(/C(=N/[H])c1cc(C(C)C)c(OC)cc1O)c1ccc(S)cc1
InChIInChI=1S/C20H25N3O3S/c1-12(2)15-9-16(17(24)10-18(15)26-4)20(22)23(19(21)11-25-3)13-5-7-14(27)8-6-13/h5-10,12,21-22,24,27H,11H2,1-4H3/b21-19+,22-20+
InChIKeyZLJDPVZVQVPOJJ-FLFKKZLDSA-N
XLogP4.27
TPSA89.63 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 54.27
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': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-methoxy-N-(2-methoxyethanimidoyl)-5-propan-2-yl-N-(4-sulfanylphenyl)benzenecarboximidamide?
The IUPAC name of 2-hydroxy-4-methoxy-N-(2-methoxyethanimidoyl)-5-propan-2-yl-N-(4-sulfanylphenyl)benzenecarboximidamide (CID 136631609) is 2-hydroxy-4-methoxy-N-(2-methoxyethanimidoyl)-5-propan-2-yl-N-(4-sulfanylphenyl)benzenecarboximidamide.
What is the SMILES notation for 2-hydroxy-4-methoxy-N-(2-methoxyethanimidoyl)-5-propan-2-yl-N-(4-sulfanylphenyl)benzenecarboximidamide?
The canonical SMILES for 2-hydroxy-4-methoxy-N-(2-methoxyethanimidoyl)-5-propan-2-yl-N-(4-sulfanylphenyl)benzenecarboximidamide is [H]/N=C(\COC)N(/C(=N/[H])c1cc(C(C)C)c(OC)cc1O)c1ccc(S)cc1.
What is the InChIKey of 2-hydroxy-4-methoxy-N-(2-methoxyethanimidoyl)-5-propan-2-yl-N-(4-sulfanylphenyl)benzenecarboximidamide?
The InChIKey is ZLJDPVZVQVPOJJ-FLFKKZLDSA-N. The full InChI is InChI=1S/C20H25N3O3S/c1-12(2)15-9-16(17(24)10-18(15)26-4)20(22)23(19(21)11-25-3)13-5-7-14(27)8-6-13/h5-10,12,21-22,24,27H,11H2,1-4H3/b21-19+,22-20+.
What are the key properties of 2-hydroxy-4-methoxy-N-(2-methoxyethanimidoyl)-5-propan-2-yl-N-(4-sulfanylphenyl)benzenecarboximidamide?
2-hydroxy-4-methoxy-N-(2-methoxyethanimidoyl)-5-propan-2-yl-N-(4-sulfanylphenyl)benzenecarboximidamide has a molecular weight of 387.51 g/mol, XLogP of 4.27, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-methoxy-N-(2-methoxyethanimidoyl)-5-propan-2-yl-N-(4-sulfanylphenyl)benzenecarboximidamide is sourced from PubChem (CID 136631609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).