N'-[(2-hydroxy-5-methoxyphenyl)methyl]-4-[4-[[(2-hydroxy-5-methoxyphenyl)methylamino]carbamoyl]phenyl]benzohydrazide

C30H30N4O6 — CID 44621400

IUPACN'-[(2-hydroxy-5-methoxyphenyl)methyl]-4-[4-[[(2-hydroxy-5-methoxyphenyl)methylamino]carbamoyl]phenyl]benzohydrazide
SMILESCOc1ccc(O)c(CNNC(=O)c2ccc(-c3ccc(C(=O)NNCc4cc(OC)ccc4O)cc3)cc2)c1
InChIInChI=1S/C30H30N4O6/c1-39-25-11-13-27(35)23(15-25)17-31-33-29(37)21-7-3-19(4-8-21)20-5-9-22(10-6-20)30(38)34-32-18-24-16-26(40-2)12-14-28(24)36/h3-16,31-32,35-36H,17-18H2,1-2H3,(H,33,37)(H,34,38)
InChIKeyYVMMDQCLLHTYRQ-UHFFFAOYSA-N
MW542.59 g/mol
LogP3.65
Rot. Bonds11

About N'-[(2-hydroxy-5-methoxyphenyl)methyl]-4-[4-[[(2-hydroxy-5-methoxyphenyl)methylamino]carbamoyl]phenyl]benzohydrazide

N'-[(2-hydroxy-5-methoxyphenyl)methyl]-4-[4-[[(2-hydroxy-5-methoxyphenyl)methylamino]carbamoyl]phenyl]benzohydrazide (PubChem CID 44621400) has the molecular formula C30H30N4O6 and a molecular weight of 542.59 g/mol. Its IUPAC name is N'-[(2-hydroxy-5-methoxyphenyl)methyl]-4-[4-[[(2-hydroxy-5-methoxyphenyl)methylamino]carbamoyl]phenyl]benzohydrazide.

Molecular Properties

Compound NameN'-[(2-hydroxy-5-methoxyphenyl)methyl]-4-[4-[[(2-hydroxy-5-methoxyphenyl)methylamino]carbamoyl]phenyl]benzohydrazide
PubChem CID44621400
Molecular FormulaC30H30N4O6
Molecular Weight542.59 g/mol
Exact Mass542.22
IUPAC NameN'-[(2-hydroxy-5-methoxyphenyl)methyl]-4-[4-[[(2-hydroxy-5-methoxyphenyl)methylamino]carbamoyl]phenyl]benzohydrazide
SMILESCOc1ccc(O)c(CNNC(=O)c2ccc(-c3ccc(C(=O)NNCc4cc(OC)ccc4O)cc3)cc2)c1
InChIInChI=1S/C30H30N4O6/c1-39-25-11-13-27(35)23(15-25)17-31-33-29(37)21-7-3-19(4-8-21)20-5-9-22(10-6-20)30(38)34-32-18-24-16-26(40-2)12-14-28(24)36/h3-16,31-32,35-36H,17-18H2,1-2H3,(H,33,37)(H,34,38)
InChIKeyYVMMDQCLLHTYRQ-UHFFFAOYSA-N
XLogP3.65
TPSA141.18 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.59
LogP ≤ 53.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(2-hydroxy-5-methoxyphenyl)methylamino]benzamide
CID 28614468
methyl (2R)-2-amino-3-(2-hydroxy-5-methoxyphenyl)propanoate
CID 171238032
1-N,4-N-bis[(2,5-dimethoxyphenyl)methyl]benzene-1,4-dicarboxamide
CID 46542093
4-[(2-hydroxy-4-methoxyphenyl)methylamino]-N-methylbenzamide
CID 61263985
4-bromo-N'-[2-(2,5-dimethoxyphenyl)acetyl]benzohydrazide
CID 78805092
N-[(2,4-dimethoxyphenyl)methyl]-4-phenylbenzamide
CID 46590205
4-methoxy-2-[(pentan-3-ylamino)methyl]phenol
CID 28611091
2-[(2-hydroxy-5-methoxyphenyl)methylamino]propane-1,3-diol
CID 65310161
2-[(cyclopentyloxyamino)methyl]-4-methoxyphenol
CID 83229458
2-(2,5-dihydroxyphenyl)-N-[(4-methoxyphenyl)methyl]acetamide
CID 71715351
[4-[(2-hydroxy-5-methoxyphenyl)methylamino]phenyl]urea
CID 43744824
2-(cyclohexen-1-yl)-N-[(2-hydroxy-5-methoxyphenyl)methyl]acetamide
CID 56805762

Frequently Asked Questions

What is the IUPAC name of N'-[(2-hydroxy-5-methoxyphenyl)methyl]-4-[4-[[(2-hydroxy-5-methoxyphenyl)methylamino]carbamoyl]phenyl]benzohydrazide?
The IUPAC name of N'-[(2-hydroxy-5-methoxyphenyl)methyl]-4-[4-[[(2-hydroxy-5-methoxyphenyl)methylamino]carbamoyl]phenyl]benzohydrazide (CID 44621400) is N'-[(2-hydroxy-5-methoxyphenyl)methyl]-4-[4-[[(2-hydroxy-5-methoxyphenyl)methylamino]carbamoyl]phenyl]benzohydrazide.
What is the SMILES notation for N'-[(2-hydroxy-5-methoxyphenyl)methyl]-4-[4-[[(2-hydroxy-5-methoxyphenyl)methylamino]carbamoyl]phenyl]benzohydrazide?
The canonical SMILES for N'-[(2-hydroxy-5-methoxyphenyl)methyl]-4-[4-[[(2-hydroxy-5-methoxyphenyl)methylamino]carbamoyl]phenyl]benzohydrazide is COc1ccc(O)c(CNNC(=O)c2ccc(-c3ccc(C(=O)NNCc4cc(OC)ccc4O)cc3)cc2)c1.
What is the InChIKey of N'-[(2-hydroxy-5-methoxyphenyl)methyl]-4-[4-[[(2-hydroxy-5-methoxyphenyl)methylamino]carbamoyl]phenyl]benzohydrazide?
The InChIKey is YVMMDQCLLHTYRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O6/c1-39-25-11-13-27(35)23(15-25)17-31-33-29(37)21-7-3-19(4-8-21)20-5-9-22(10-6-20)30(38)34-32-18-24-16-26(40-2)12-14-28(24)36/h3-16,31-32,35-36H,17-18H2,1-2H3,(H,33,37)(H,34,38).
What are the key properties of N'-[(2-hydroxy-5-methoxyphenyl)methyl]-4-[4-[[(2-hydroxy-5-methoxyphenyl)methylamino]carbamoyl]phenyl]benzohydrazide?
N'-[(2-hydroxy-5-methoxyphenyl)methyl]-4-[4-[[(2-hydroxy-5-methoxyphenyl)methylamino]carbamoyl]phenyl]benzohydrazide has a molecular weight of 542.59 g/mol, XLogP of 3.65, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2-hydroxy-5-methoxyphenyl)methyl]-4-[4-[[(2-hydroxy-5-methoxyphenyl)methylamino]carbamoyl]phenyl]benzohydrazide is sourced from PubChem (CID 44621400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).