N-[4-[[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]carbamoyl]phenyl]-3,4,5-trimethoxybenzamide

C25H25N3O7 — CID 135501110

IUPACN-[4-[[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]carbamoyl]phenyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(/C=N/NC(=O)c2ccc(NC(=O)c3cc(OC)c(OC)c(OC)c3)cc2)ccc1O
InChIInChI=1S/C25H25N3O7/c1-32-20-11-15(5-10-19(20)29)14-26-28-25(31)16-6-8-18(9-7-16)27-24(30)17-12-21(33-2)23(35-4)22(13-17)34-3/h5-14,29H,1-4H3,(H,27,30)(H,28,31)/b26-14+
InChIKeyJGMCOCPQYQQHTR-VULFUBBASA-N
MW479.49 g/mol
LogP3.44
Rot. Bonds9

About N-[4-[[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]carbamoyl]phenyl]-3,4,5-trimethoxybenzamide

N-[4-[[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]carbamoyl]phenyl]-3,4,5-trimethoxybenzamide (PubChem CID 135501110) has the molecular formula C25H25N3O7 and a molecular weight of 479.49 g/mol. Its IUPAC name is N-[4-[[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]carbamoyl]phenyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[4-[[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]carbamoyl]phenyl]-3,4,5-trimethoxybenzamide
PubChem CID135501110
Molecular FormulaC25H25N3O7
Molecular Weight479.49 g/mol
Exact Mass479.17
IUPAC NameN-[4-[[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]carbamoyl]phenyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(/C=N/NC(=O)c2ccc(NC(=O)c3cc(OC)c(OC)c(OC)c3)cc2)ccc1O
InChIInChI=1S/C25H25N3O7/c1-32-20-11-15(5-10-19(20)29)14-26-28-25(31)16-6-8-18(9-7-16)27-24(30)17-12-21(33-2)23(35-4)22(13-17)34-3/h5-14,29H,1-4H3,(H,27,30)(H,28,31)/b26-14+
InChIKeyJGMCOCPQYQQHTR-VULFUBBASA-N
XLogP3.44
TPSA127.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.49
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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)-(4-hydroxy-3-methoxyphenyl)methylideneamino]carbamoyl]phenyl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[4-[[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]carbamoyl]phenyl]-3,4,5-trimethoxybenzamide (CID 135501110) is N-[4-[[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]carbamoyl]phenyl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[4-[[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]carbamoyl]phenyl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[4-[[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]carbamoyl]phenyl]-3,4,5-trimethoxybenzamide is COc1cc(/C=N/NC(=O)c2ccc(NC(=O)c3cc(OC)c(OC)c(OC)c3)cc2)ccc1O.
What is the InChIKey of N-[4-[[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]carbamoyl]phenyl]-3,4,5-trimethoxybenzamide?
The InChIKey is JGMCOCPQYQQHTR-VULFUBBASA-N. The full InChI is InChI=1S/C25H25N3O7/c1-32-20-11-15(5-10-19(20)29)14-26-28-25(31)16-6-8-18(9-7-16)27-24(30)17-12-21(33-2)23(35-4)22(13-17)34-3/h5-14,29H,1-4H3,(H,27,30)(H,28,31)/b26-14+.
What are the key properties of N-[4-[[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]carbamoyl]phenyl]-3,4,5-trimethoxybenzamide?
N-[4-[[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]carbamoyl]phenyl]-3,4,5-trimethoxybenzamide has a molecular weight of 479.49 g/mol, XLogP of 3.44, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]carbamoyl]phenyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 135501110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).