N-[4-[(E)-N-[(2-hydroxybenzoyl)amino]-C-methylcarbonimidoyl]phenyl]-3,4-dimethoxybenzamide;methanol

C25H27N3O6 — CID 56642869

IUPACN-[4-[(E)-N-[(2-hydroxybenzoyl)amino]-C-methylcarbonimidoyl]phenyl]-3,4-dimethoxybenzamide;methanol
SMILESCO.COc1ccc(C(=O)Nc2ccc(/C(C)=N/NC(=O)c3ccccc3O)cc2)cc1OC
InChIInChI=1S/C24H23N3O5.CH4O/c1-15(26-27-24(30)19-6-4-5-7-20(19)28)16-8-11-18(12-9-16)25-23(29)17-10-13-21(31-2)22(14-17)32-3;1-2/h4-14,28H,1-3H3,(H,25,29)(H,27,30);2H,1H3/b26-15+;
InChIKeyNIIFZOPOJQBTOO-UUXIZDQESA-N
MW465.51 g/mol
LogP3.42
Rot. Bonds7

About N-[4-[(E)-N-[(2-hydroxybenzoyl)amino]-C-methylcarbonimidoyl]phenyl]-3,4-dimethoxybenzamide;methanol

N-[4-[(E)-N-[(2-hydroxybenzoyl)amino]-C-methylcarbonimidoyl]phenyl]-3,4-dimethoxybenzamide;methanol (PubChem CID 56642869) has the molecular formula C25H27N3O6 and a molecular weight of 465.51 g/mol. Its IUPAC name is N-[4-[(E)-N-[(2-hydroxybenzoyl)amino]-C-methylcarbonimidoyl]phenyl]-3,4-dimethoxybenzamide;methanol.

Molecular Properties

Compound NameN-[4-[(E)-N-[(2-hydroxybenzoyl)amino]-C-methylcarbonimidoyl]phenyl]-3,4-dimethoxybenzamide;methanol
PubChem CID56642869
Molecular FormulaC25H27N3O6
Molecular Weight465.51 g/mol
Exact Mass465.19
IUPAC NameN-[4-[(E)-N-[(2-hydroxybenzoyl)amino]-C-methylcarbonimidoyl]phenyl]-3,4-dimethoxybenzamide;methanol
SMILESCO.COc1ccc(C(=O)Nc2ccc(/C(C)=N/NC(=O)c3ccccc3O)cc2)cc1OC
InChIInChI=1S/C24H23N3O5.CH4O/c1-15(26-27-24(30)19-6-4-5-7-20(19)28)16-8-11-18(12-9-16)25-23(29)17-10-13-21(31-2)22(14-17)32-3;1-2/h4-14,28H,1-3H3,(H,25,29)(H,27,30);2H,1H3/b26-15+;
InChIKeyNIIFZOPOJQBTOO-UUXIZDQESA-N
XLogP3.42
TPSA129.48 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 53.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-N-[(2-hydroxybenzoyl)amino]-C-methylcarbonimidoyl]phenyl]-3,4-dimethoxybenzamide;methanol?
The IUPAC name of N-[4-[(E)-N-[(2-hydroxybenzoyl)amino]-C-methylcarbonimidoyl]phenyl]-3,4-dimethoxybenzamide;methanol (CID 56642869) is N-[4-[(E)-N-[(2-hydroxybenzoyl)amino]-C-methylcarbonimidoyl]phenyl]-3,4-dimethoxybenzamide;methanol.
What is the SMILES notation for N-[4-[(E)-N-[(2-hydroxybenzoyl)amino]-C-methylcarbonimidoyl]phenyl]-3,4-dimethoxybenzamide;methanol?
The canonical SMILES for N-[4-[(E)-N-[(2-hydroxybenzoyl)amino]-C-methylcarbonimidoyl]phenyl]-3,4-dimethoxybenzamide;methanol is CO.COc1ccc(C(=O)Nc2ccc(/C(C)=N/NC(=O)c3ccccc3O)cc2)cc1OC.
What is the InChIKey of N-[4-[(E)-N-[(2-hydroxybenzoyl)amino]-C-methylcarbonimidoyl]phenyl]-3,4-dimethoxybenzamide;methanol?
The InChIKey is NIIFZOPOJQBTOO-UUXIZDQESA-N. The full InChI is InChI=1S/C24H23N3O5.CH4O/c1-15(26-27-24(30)19-6-4-5-7-20(19)28)16-8-11-18(12-9-16)25-23(29)17-10-13-21(31-2)22(14-17)32-3;1-2/h4-14,28H,1-3H3,(H,25,29)(H,27,30);2H,1H3/b26-15+;.
What are the key properties of N-[4-[(E)-N-[(2-hydroxybenzoyl)amino]-C-methylcarbonimidoyl]phenyl]-3,4-dimethoxybenzamide;methanol?
N-[4-[(E)-N-[(2-hydroxybenzoyl)amino]-C-methylcarbonimidoyl]phenyl]-3,4-dimethoxybenzamide;methanol has a molecular weight of 465.51 g/mol, XLogP of 3.42, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-N-[(2-hydroxybenzoyl)amino]-C-methylcarbonimidoyl]phenyl]-3,4-dimethoxybenzamide;methanol is sourced from PubChem (CID 56642869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).