N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-4-[[4-[(2E)-2-[(4-fluoro-3-methoxyphenyl)methylidene]hydrazinyl]-4-oxobutyl]amino]benzamide

C27H27F2N5O4 — CID 44621289

IUPACN-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-4-[[4-[(2E)-2-[(4-fluoro-3-methoxyphenyl)methylidene]hydrazinyl]-4-oxobutyl]amino]benzamide
SMILESCOc1cc(/C=N/NC(=O)CCCNc2ccc(C(=O)N/N=C/c3ccc(F)c(OC)c3)cc2)ccc1F
InChIInChI=1S/C27H27F2N5O4/c1-37-24-14-18(5-11-22(24)28)16-31-33-26(35)4-3-13-30-21-9-7-20(8-10-21)27(36)34-32-17-19-6-12-23(29)25(15-19)38-2/h5-12,14-17,30H,3-4,13H2,1-2H3,(H,33,35)(H,34,36)/b31-16+,32-17+
InChIKeyIAWPSSPYYBTPJF-LCTMICICSA-N
MW523.54 g/mol
LogP4.09
Rot. Bonds12

About N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-4-[[4-[(2E)-2-[(4-fluoro-3-methoxyphenyl)methylidene]hydrazinyl]-4-oxobutyl]amino]benzamide

N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-4-[[4-[(2E)-2-[(4-fluoro-3-methoxyphenyl)methylidene]hydrazinyl]-4-oxobutyl]amino]benzamide (PubChem CID 44621289) has the molecular formula C27H27F2N5O4 and a molecular weight of 523.54 g/mol. Its IUPAC name is N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-4-[[4-[(2E)-2-[(4-fluoro-3-methoxyphenyl)methylidene]hydrazinyl]-4-oxobutyl]amino]benzamide.

Molecular Properties

Compound NameN-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-4-[[4-[(2E)-2-[(4-fluoro-3-methoxyphenyl)methylidene]hydrazinyl]-4-oxobutyl]amino]benzamide
PubChem CID44621289
Molecular FormulaC27H27F2N5O4
Molecular Weight523.54 g/mol
Exact Mass523.20
IUPAC NameN-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-4-[[4-[(2E)-2-[(4-fluoro-3-methoxyphenyl)methylidene]hydrazinyl]-4-oxobutyl]amino]benzamide
SMILESCOc1cc(/C=N/NC(=O)CCCNc2ccc(C(=O)N/N=C/c3ccc(F)c(OC)c3)cc2)ccc1F
InChIInChI=1S/C27H27F2N5O4/c1-37-24-14-18(5-11-22(24)28)16-31-33-26(35)4-3-13-30-21-9-7-20(8-10-21)27(36)34-32-17-19-6-12-23(29)25(15-19)38-2/h5-12,14-17,30H,3-4,13H2,1-2H3,(H,33,35)(H,34,36)/b31-16+,32-17+
InChIKeyIAWPSSPYYBTPJF-LCTMICICSA-N
XLogP4.09
TPSA113.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.54
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-methoxyphenyl)methylideneamino]-4-[[4-[2-[(3-methoxyphenyl)methylidene]hydrazinyl]-4-oxobutyl]amino]benzamide
CID 68900901
N-[(E)-(3-methoxyphenyl)methylideneamino]-4-[[4-[(2E)-2-[(3-methoxyphenyl)methylidene]hydrazinyl]-4-oxobutyl]amino]benzamide
CID 89119419
N-[(E)-(3,5-dimethylphenyl)methylideneamino]-4-[[4-[(2E)-2-[(3,5-dimethylphenyl)methylidene]hydrazinyl]-4-oxobutyl]amino]benzamide;ethane
CID 143915628
4-(4-methoxyanilino)-N-[(4-methoxyphenyl)methylideneamino]butanamide
CID 3489457
N-[[3-(dimethylamino)phenyl]methylideneamino]-4-[[4-[2-[[3-(dimethylamino)phenyl]methylidene]hydrazinyl]-4-oxobutyl]amino]benzamide
CID 68905297
N-[(E)-(3-hydroxyphenyl)methylideneamino]-4-[[3-[(2E)-2-[(3-methoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]amino]benzamide
CID 143915664
4-[[4-oxo-4-[(2E)-2-(pyridin-4-ylmethylidene)hydrazinyl]butyl]amino]-N-[(E)-pyridin-4-ylmethylideneamino]benzamide
CID 89119485
N-[(E)-(3-cyanophenyl)methylideneamino]-4-[[4-[(2E)-2-[(3-cyanophenyl)methylidene]hydrazinyl]-4-oxobutyl]amino]benzamide
CID 44621355
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-[(4-fluorobenzoyl)amino]benzamide
CID 86809500
N-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]-4-methoxybenzamide
CID 8979924
N-[(E)-(1-methylindol-5-yl)methylideneamino]-4-[[4-[(2E)-2-[(1-methylindol-5-yl)methylidene]hydrazinyl]-4-oxobutyl]amino]benzamide;N-[(E)-(1-methylindol-6-yl)methylideneamino]-4-[[4-[(2E)-2-[(1-methylindol-6-yl)methylidene]hydrazinyl]-4-oxobutyl]amino]benzamide
CID 143915592
N,N'-bis[(4-hydroxy-3-methoxyphenyl)methylideneamino]hexanediamide
CID 4295517

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-4-[[4-[(2E)-2-[(4-fluoro-3-methoxyphenyl)methylidene]hydrazinyl]-4-oxobutyl]amino]benzamide?
The IUPAC name of N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-4-[[4-[(2E)-2-[(4-fluoro-3-methoxyphenyl)methylidene]hydrazinyl]-4-oxobutyl]amino]benzamide (CID 44621289) is N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-4-[[4-[(2E)-2-[(4-fluoro-3-methoxyphenyl)methylidene]hydrazinyl]-4-oxobutyl]amino]benzamide.
What is the SMILES notation for N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-4-[[4-[(2E)-2-[(4-fluoro-3-methoxyphenyl)methylidene]hydrazinyl]-4-oxobutyl]amino]benzamide?
The canonical SMILES for N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-4-[[4-[(2E)-2-[(4-fluoro-3-methoxyphenyl)methylidene]hydrazinyl]-4-oxobutyl]amino]benzamide is COc1cc(/C=N/NC(=O)CCCNc2ccc(C(=O)N/N=C/c3ccc(F)c(OC)c3)cc2)ccc1F.
What is the InChIKey of N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-4-[[4-[(2E)-2-[(4-fluoro-3-methoxyphenyl)methylidene]hydrazinyl]-4-oxobutyl]amino]benzamide?
The InChIKey is IAWPSSPYYBTPJF-LCTMICICSA-N. The full InChI is InChI=1S/C27H27F2N5O4/c1-37-24-14-18(5-11-22(24)28)16-31-33-26(35)4-3-13-30-21-9-7-20(8-10-21)27(36)34-32-17-19-6-12-23(29)25(15-19)38-2/h5-12,14-17,30H,3-4,13H2,1-2H3,(H,33,35)(H,34,36)/b31-16+,32-17+.
What are the key properties of N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-4-[[4-[(2E)-2-[(4-fluoro-3-methoxyphenyl)methylidene]hydrazinyl]-4-oxobutyl]amino]benzamide?
N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-4-[[4-[(2E)-2-[(4-fluoro-3-methoxyphenyl)methylidene]hydrazinyl]-4-oxobutyl]amino]benzamide has a molecular weight of 523.54 g/mol, XLogP of 4.09, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-4-[[4-[(2E)-2-[(4-fluoro-3-methoxyphenyl)methylidene]hydrazinyl]-4-oxobutyl]amino]benzamide is sourced from PubChem (CID 44621289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).