1-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-[(E)-[4-[4-[4-[(E)-[[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]carbamoylhydrazinylidene]methyl]-2-methoxyphenoxy]butoxy]-3-methoxyphenyl]methylideneamino]urea

C38H42N8O10 — CID 177462924

IUPAC1-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-[(E)-[4-[4-[4-[(E)-[[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]carbamoylhydrazinylidene]methyl]-2-methoxyphenoxy]butoxy]-3-methoxyphenyl]methylideneamino]urea
SMILESCOc1cc(/C=N/NC(=O)N/N=C/c2ccc(OCCCCOc3ccc(/C=N/NC(=O)N/N=C/c4ccc(O)c(OC)c4)cc3OC)c(OC)c2)ccc1O
InChIInChI=1S/C38H42N8O10/c1-51-33-17-25(7-11-29(33)47)21-39-43-37(49)45-41-23-27-9-13-31(35(19-27)53-3)55-15-5-6-16-56-32-14-10-28(20-36(32)54-4)24-42-46-38(50)44-40-22-26-8-12-30(48)34(18-26)52-2/h7-14,17-24,47-48H,5-6,15-16H2,1-4H3,(H2,43,45,49)(H2,44,46,50)/b39-21+,40-22+,41-23+,42-24+
InChIKeyVAPLQJPZDBFHJB-CCOFMFFYSA-N
MW770.80 g/mol
LogP4.70
Rot. Bonds19

About 1-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-[(E)-[4-[4-[4-[(E)-[[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]carbamoylhydrazinylidene]methyl]-2-methoxyphenoxy]butoxy]-3-methoxyphenyl]methylideneamino]urea

1-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-[(E)-[4-[4-[4-[(E)-[[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]carbamoylhydrazinylidene]methyl]-2-methoxyphenoxy]butoxy]-3-methoxyphenyl]methylideneamino]urea (PubChem CID 177462924) has the molecular formula C38H42N8O10 and a molecular weight of 770.80 g/mol. Its IUPAC name is 1-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-[(E)-[4-[4-[4-[(E)-[[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]carbamoylhydrazinylidene]methyl]-2-methoxyphenoxy]butoxy]-3-methoxyphenyl]methylideneamino]urea.

Molecular Properties

Compound Name1-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-[(E)-[4-[4-[4-[(E)-[[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]carbamoylhydrazinylidene]methyl]-2-methoxyphenoxy]butoxy]-3-methoxyphenyl]methylideneamino]urea
PubChem CID177462924
Molecular FormulaC38H42N8O10
Molecular Weight770.80 g/mol
Exact Mass770.30
IUPAC Name1-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-[(E)-[4-[4-[4-[(E)-[[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]carbamoylhydrazinylidene]methyl]-2-methoxyphenoxy]butoxy]-3-methoxyphenyl]methylideneamino]urea
SMILESCOc1cc(/C=N/NC(=O)N/N=C/c2ccc(OCCCCOc3ccc(/C=N/NC(=O)N/N=C/c4ccc(O)c(OC)c4)cc3OC)c(OC)c2)ccc1O
InChIInChI=1S/C38H42N8O10/c1-51-33-17-25(7-11-29(33)47)21-39-43-37(49)45-41-23-27-9-13-31(35(19-27)53-3)55-15-5-6-16-56-32-14-10-28(20-36(32)54-4)24-42-46-38(50)44-40-22-26-8-12-30(48)34(18-26)52-2/h7-14,17-24,47-48H,5-6,15-16H2,1-4H3,(H2,43,45,49)(H2,44,46,50)/b39-21+,40-22+,41-23+,42-24+
InChIKeyVAPLQJPZDBFHJB-CCOFMFFYSA-N
XLogP4.70
TPSA227.54 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500770.80
LogP ≤ 54.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-[(E)-[4-[4-[4-[(E)-[[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]carbamoylhydrazinylidene]methyl]-2-methoxyphenoxy]butoxy]-3-methoxyphenyl]methylideneamino]urea with MolForge

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Related Compounds

1,3-bis[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]urea
CID 135458974
1-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-3-[(3,4-dimethoxyphenyl)methylideneamino]urea
CID 5355980
N,N'-bis[(4-hydroxy-3-methoxyphenyl)methylideneamino]hexanediamide
CID 4295517
N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-3,4-dimethoxybenzamide
CID 689512
methyl N-[(Z)-(4-butoxy-3-methoxyphenyl)methylideneamino]carbamate
CID 9075566
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135491260
[(4-hexoxy-3-methoxyphenyl)methylideneamino]urea
CID 84903812
[(Z)-(3-methoxy-4-nonoxyphenyl)methylideneamino]urea
CID 110536766
[(E)-(4-hexadecoxy-3-methoxyphenyl)methylideneamino]urea
CID 10812700
(2R)-2-hydroxy-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
CID 137172631
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[2-[(2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]acetamide
CID 136503640
2-(2,6-dimethoxyphenoxy)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135650526

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-[(E)-[4-[4-[4-[(E)-[[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]carbamoylhydrazinylidene]methyl]-2-methoxyphenoxy]butoxy]-3-methoxyphenyl]methylideneamino]urea?
The IUPAC name of 1-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-[(E)-[4-[4-[4-[(E)-[[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]carbamoylhydrazinylidene]methyl]-2-methoxyphenoxy]butoxy]-3-methoxyphenyl]methylideneamino]urea (CID 177462924) is 1-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-[(E)-[4-[4-[4-[(E)-[[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]carbamoylhydrazinylidene]methyl]-2-methoxyphenoxy]butoxy]-3-methoxyphenyl]methylideneamino]urea.
What is the SMILES notation for 1-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-[(E)-[4-[4-[4-[(E)-[[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]carbamoylhydrazinylidene]methyl]-2-methoxyphenoxy]butoxy]-3-methoxyphenyl]methylideneamino]urea?
The canonical SMILES for 1-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-[(E)-[4-[4-[4-[(E)-[[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]carbamoylhydrazinylidene]methyl]-2-methoxyphenoxy]butoxy]-3-methoxyphenyl]methylideneamino]urea is COc1cc(/C=N/NC(=O)N/N=C/c2ccc(OCCCCOc3ccc(/C=N/NC(=O)N/N=C/c4ccc(O)c(OC)c4)cc3OC)c(OC)c2)ccc1O.
What is the InChIKey of 1-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-[(E)-[4-[4-[4-[(E)-[[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]carbamoylhydrazinylidene]methyl]-2-methoxyphenoxy]butoxy]-3-methoxyphenyl]methylideneamino]urea?
The InChIKey is VAPLQJPZDBFHJB-CCOFMFFYSA-N. The full InChI is InChI=1S/C38H42N8O10/c1-51-33-17-25(7-11-29(33)47)21-39-43-37(49)45-41-23-27-9-13-31(35(19-27)53-3)55-15-5-6-16-56-32-14-10-28(20-36(32)54-4)24-42-46-38(50)44-40-22-26-8-12-30(48)34(18-26)52-2/h7-14,17-24,47-48H,5-6,15-16H2,1-4H3,(H2,43,45,49)(H2,44,46,50)/b39-21+,40-22+,41-23+,42-24+.
What are the key properties of 1-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-[(E)-[4-[4-[4-[(E)-[[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]carbamoylhydrazinylidene]methyl]-2-methoxyphenoxy]butoxy]-3-methoxyphenyl]methylideneamino]urea?
1-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-[(E)-[4-[4-[4-[(E)-[[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]carbamoylhydrazinylidene]methyl]-2-methoxyphenoxy]butoxy]-3-methoxyphenyl]methylideneamino]urea has a molecular weight of 770.80 g/mol, XLogP of 4.70, 19 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-[(E)-[4-[4-[4-[(E)-[[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]carbamoylhydrazinylidene]methyl]-2-methoxyphenoxy]butoxy]-3-methoxyphenyl]methylideneamino]urea is sourced from PubChem (CID 177462924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).