3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]benzamide

C27H26N4O2 — CID 6165907

IUPAC3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]benzamide
SMILESCc1cc(C)n(Cc2cccc(C(=O)N/N=C\c3ccccc3OCc3ccccc3)c2)n1
InChIInChI=1S/C27H26N4O2/c1-20-15-21(2)31(30-20)18-23-11-8-13-24(16-23)27(32)29-28-17-25-12-6-7-14-26(25)33-19-22-9-4-3-5-10-22/h3-17H,18-19H2,1-2H3,(H,29,32)/b28-17-
InChIKeyBONCLRYKDHSDJI-QRQIAZFYSA-N
MW438.53 g/mol
LogP4.89
Rot. Bonds8

About 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]benzamide

3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]benzamide (PubChem CID 6165907) has the molecular formula C27H26N4O2 and a molecular weight of 438.53 g/mol. Its IUPAC name is 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]benzamide
PubChem CID6165907
Molecular FormulaC27H26N4O2
Molecular Weight438.53 g/mol
Exact Mass438.21
IUPAC Name3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]benzamide
SMILESCc1cc(C)n(Cc2cccc(C(=O)N/N=C\c3ccccc3OCc3ccccc3)c2)n1
InChIInChI=1S/C27H26N4O2/c1-20-15-21(2)31(30-20)18-23-11-8-13-24(16-23)27(32)29-28-17-25-12-6-7-14-26(25)33-19-22-9-4-3-5-10-22/h3-17H,18-19H2,1-2H3,(H,29,32)/b28-17-
InChIKeyBONCLRYKDHSDJI-QRQIAZFYSA-N
XLogP4.89
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(Z)-(2-methylphenyl)methylideneamino]benzamide
CID 5397578
N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
CID 136904996
3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]benzamide
CID 3572912
3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(E)-pyridin-4-ylmethylideneamino]benzamide
CID 6874622
N-[(Z)-(4-chlorophenyl)methylideneamino]-3-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
CID 6106433
3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]benzamide
CID 135614667
3-hydroxy-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]benzamide
CID 6911496
3,4-dimethoxy-N-[(2-phenylmethoxyphenyl)methylideneamino]benzamide
CID 4923315
4-(2,5-dimethylpyrrol-1-yl)-N-[(2-phenylmethoxyphenyl)methylideneamino]benzamide
CID 3515304
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]benzamide
CID 3606086
3-ethoxy-4-methoxy-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]benzamide
CID 126322287
N-[(Z)-[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 6262708

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]benzamide?
The IUPAC name of 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]benzamide (CID 6165907) is 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]benzamide?
The canonical SMILES for 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]benzamide is Cc1cc(C)n(Cc2cccc(C(=O)N/N=C\c3ccccc3OCc3ccccc3)c2)n1.
What is the InChIKey of 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]benzamide?
The InChIKey is BONCLRYKDHSDJI-QRQIAZFYSA-N. The full InChI is InChI=1S/C27H26N4O2/c1-20-15-21(2)31(30-20)18-23-11-8-13-24(16-23)27(32)29-28-17-25-12-6-7-14-26(25)33-19-22-9-4-3-5-10-22/h3-17H,18-19H2,1-2H3,(H,29,32)/b28-17-.
What are the key properties of 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]benzamide?
3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]benzamide has a molecular weight of 438.53 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 6165907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).