4-butyl-N-[(E)-(3-methoxy-4-octoxyphenyl)methylideneamino]benzamide

C27H38N2O3 — CID 124551504

IUPAC4-butyl-N-[(E)-(3-methoxy-4-octoxyphenyl)methylideneamino]benzamide
SMILESCCCCCCCCOc1ccc(/C=N/NC(=O)c2ccc(CCCC)cc2)cc1OC
InChIInChI=1S/C27H38N2O3/c1-4-6-8-9-10-11-19-32-25-18-15-23(20-26(25)31-3)21-28-29-27(30)24-16-13-22(14-17-24)12-7-5-2/h13-18,20-21H,4-12,19H2,1-3H3,(H,29,30)/b28-21+
InChIKeyUDQUIWCYNZVWFW-SGWCAAJKSA-N
MW438.61 g/mol
LogP6.54
Rot. Bonds15

About 4-butyl-N-[(E)-(3-methoxy-4-octoxyphenyl)methylideneamino]benzamide

4-butyl-N-[(E)-(3-methoxy-4-octoxyphenyl)methylideneamino]benzamide (PubChem CID 124551504) has the molecular formula C27H38N2O3 and a molecular weight of 438.61 g/mol. Its IUPAC name is 4-butyl-N-[(E)-(3-methoxy-4-octoxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-butyl-N-[(E)-(3-methoxy-4-octoxyphenyl)methylideneamino]benzamide
PubChem CID124551504
Molecular FormulaC27H38N2O3
Molecular Weight438.61 g/mol
Exact Mass438.29
IUPAC Name4-butyl-N-[(E)-(3-methoxy-4-octoxyphenyl)methylideneamino]benzamide
SMILESCCCCCCCCOc1ccc(/C=N/NC(=O)c2ccc(CCCC)cc2)cc1OC
InChIInChI=1S/C27H38N2O3/c1-4-6-8-9-10-11-19-32-25-18-15-23(20-26(25)31-3)21-28-29-27(30)24-16-13-22(14-17-24)12-7-5-2/h13-18,20-21H,4-12,19H2,1-3H3,(H,29,30)/b28-21+
InChIKeyUDQUIWCYNZVWFW-SGWCAAJKSA-N
XLogP6.54
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.61
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-ethoxy-N-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]benzamide
CID 17373127
[(Z)-(3-methoxy-4-nonoxyphenyl)methylideneamino]urea
CID 110536766
[(4-hexoxy-3-methoxyphenyl)methylideneamino]urea
CID 84903812
[(E)-(4-hexadecoxy-3-methoxyphenyl)methylideneamino]urea
CID 10812700
N-[(Z)-(3-ethoxy-4-nonoxyphenyl)methylideneamino]-4-hydroxybenzamide
CID 110509384
4-amino-N-[(E)-(3-methoxy-4-propoxyphenyl)methylideneamino]benzamide
CID 6909799
N-[(Z)-(3-methoxy-4-nonoxyphenyl)methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 110515387
N-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
CID 110338143
3-ethoxy-N-[(E)-(3-methoxy-4-propoxyphenyl)methylideneamino]-4-propoxybenzamide
CID 126324922
N-[(E)-(3-ethoxy-4-propoxyphenyl)methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126326152
N-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]-3-phenylpropanamide
CID 6874166
N-[[4-[2-[4-[(benzoylhydrazinylidene)methyl]-2-methoxyphenoxy]ethoxy]-3-methoxyphenyl]methylideneamino]benzamide
CID 70231096

Frequently Asked Questions

What is the IUPAC name of 4-butyl-N-[(E)-(3-methoxy-4-octoxyphenyl)methylideneamino]benzamide?
The IUPAC name of 4-butyl-N-[(E)-(3-methoxy-4-octoxyphenyl)methylideneamino]benzamide (CID 124551504) is 4-butyl-N-[(E)-(3-methoxy-4-octoxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for 4-butyl-N-[(E)-(3-methoxy-4-octoxyphenyl)methylideneamino]benzamide?
The canonical SMILES for 4-butyl-N-[(E)-(3-methoxy-4-octoxyphenyl)methylideneamino]benzamide is CCCCCCCCOc1ccc(/C=N/NC(=O)c2ccc(CCCC)cc2)cc1OC.
What is the InChIKey of 4-butyl-N-[(E)-(3-methoxy-4-octoxyphenyl)methylideneamino]benzamide?
The InChIKey is UDQUIWCYNZVWFW-SGWCAAJKSA-N. The full InChI is InChI=1S/C27H38N2O3/c1-4-6-8-9-10-11-19-32-25-18-15-23(20-26(25)31-3)21-28-29-27(30)24-16-13-22(14-17-24)12-7-5-2/h13-18,20-21H,4-12,19H2,1-3H3,(H,29,30)/b28-21+.
What are the key properties of 4-butyl-N-[(E)-(3-methoxy-4-octoxyphenyl)methylideneamino]benzamide?
4-butyl-N-[(E)-(3-methoxy-4-octoxyphenyl)methylideneamino]benzamide has a molecular weight of 438.61 g/mol, XLogP of 6.54, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-N-[(E)-(3-methoxy-4-octoxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 124551504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).