1-benzyl-N-[(4-phenylmethoxyphenyl)methylideneamino]pyridin-1-ium-4-carboxamide

C27H24N3O2+ — CID 1361011

IUPAC1-benzyl-N-[(4-phenylmethoxyphenyl)methylideneamino]pyridin-1-ium-4-carboxamide
SMILESO=C(NN=Cc1ccc(OCc2ccccc2)cc1)c1cc[n+](Cc2ccccc2)cc1
InChIInChI=1S/C27H23N3O2/c31-27(25-15-17-30(18-16-25)20-23-7-3-1-4-8-23)29-28-19-22-11-13-26(14-12-22)32-21-24-9-5-2-6-10-24/h1-19H,20-21H2/p+1
InChIKeyAFDKQPMETSOVMT-UHFFFAOYSA-O
MW422.51 g/mol
LogP4.37
Rot. Bonds8

About 1-benzyl-N-[(4-phenylmethoxyphenyl)methylideneamino]pyridin-1-ium-4-carboxamide

1-benzyl-N-[(4-phenylmethoxyphenyl)methylideneamino]pyridin-1-ium-4-carboxamide (PubChem CID 1361011) has the molecular formula C27H24N3O2+ and a molecular weight of 422.51 g/mol. Its IUPAC name is 1-benzyl-N-[(4-phenylmethoxyphenyl)methylideneamino]pyridin-1-ium-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[(4-phenylmethoxyphenyl)methylideneamino]pyridin-1-ium-4-carboxamide
PubChem CID1361011
Molecular FormulaC27H24N3O2+
Molecular Weight422.51 g/mol
Exact Mass422.19
IUPAC Name1-benzyl-N-[(4-phenylmethoxyphenyl)methylideneamino]pyridin-1-ium-4-carboxamide
SMILESO=C(NN=Cc1ccc(OCc2ccccc2)cc1)c1cc[n+](Cc2ccccc2)cc1
InChIInChI=1S/C27H23N3O2/c31-27(25-15-17-30(18-16-25)20-23-7-3-1-4-8-23)29-28-19-22-11-13-26(14-12-22)32-21-24-9-5-2-6-10-24/h1-19H,20-21H2/p+1
InChIKeyAFDKQPMETSOVMT-UHFFFAOYSA-O
XLogP4.37
TPSA54.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-N-[(Z)-(4-hydroxyphenyl)methylideneamino]pyridin-1-ium-4-carboxamide
CID 136661281
N-[(Z)-benzylideneamino]-4-phenylmethoxybenzamide
CID 5401763
1-benzyl-N-[(E)-(4-bromophenyl)methylideneamino]pyridin-1-ium-4-carboxamide
CID 5334022
4-methoxy-N-[(4-phenylmethoxyphenyl)methylideneamino]benzamide
CID 584913
N-[(4-methylphenyl)methylideneamino]-4-phenylmethoxybenzamide
CID 4932926
N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]pyridine-4-carboxamide
CID 6868906
4-chloro-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]benzamide
CID 6117105
N-[[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 573095
N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]-4-propoxybenzamide
CID 92658826
N-[(Z)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 6046963
N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-4-phenylmethoxybenzamide
CID 6234024
N-[[4-(dimethylamino)phenyl]methylideneamino]-4-phenylmethoxybenzamide
CID 4932922

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[(4-phenylmethoxyphenyl)methylideneamino]pyridin-1-ium-4-carboxamide?
The IUPAC name of 1-benzyl-N-[(4-phenylmethoxyphenyl)methylideneamino]pyridin-1-ium-4-carboxamide (CID 1361011) is 1-benzyl-N-[(4-phenylmethoxyphenyl)methylideneamino]pyridin-1-ium-4-carboxamide.
What is the SMILES notation for 1-benzyl-N-[(4-phenylmethoxyphenyl)methylideneamino]pyridin-1-ium-4-carboxamide?
The canonical SMILES for 1-benzyl-N-[(4-phenylmethoxyphenyl)methylideneamino]pyridin-1-ium-4-carboxamide is O=C(NN=Cc1ccc(OCc2ccccc2)cc1)c1cc[n+](Cc2ccccc2)cc1.
What is the InChIKey of 1-benzyl-N-[(4-phenylmethoxyphenyl)methylideneamino]pyridin-1-ium-4-carboxamide?
The InChIKey is AFDKQPMETSOVMT-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H23N3O2/c31-27(25-15-17-30(18-16-25)20-23-7-3-1-4-8-23)29-28-19-22-11-13-26(14-12-22)32-21-24-9-5-2-6-10-24/h1-19H,20-21H2/p+1.
What are the key properties of 1-benzyl-N-[(4-phenylmethoxyphenyl)methylideneamino]pyridin-1-ium-4-carboxamide?
1-benzyl-N-[(4-phenylmethoxyphenyl)methylideneamino]pyridin-1-ium-4-carboxamide has a molecular weight of 422.51 g/mol, XLogP of 4.37, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[(4-phenylmethoxyphenyl)methylideneamino]pyridin-1-ium-4-carboxamide is sourced from PubChem (CID 1361011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).