3-(dimethylamino)-N-[4-[[(E)-pyridin-4-ylmethylideneamino]carbamoyl]phenyl]benzamide

C22H21N5O2 — CID 90642883

IUPAC3-(dimethylamino)-N-[4-[[(E)-pyridin-4-ylmethylideneamino]carbamoyl]phenyl]benzamide
SMILESCN(C)c1cccc(C(=O)Nc2ccc(C(=O)N/N=C/c3ccncc3)cc2)c1
InChIInChI=1S/C22H21N5O2/c1-27(2)20-5-3-4-18(14-20)21(28)25-19-8-6-17(7-9-19)22(29)26-24-15-16-10-12-23-13-11-16/h3-15H,1-2H3,(H,25,28)(H,26,29)/b24-15+
InChIKeyLFJGAFNSTQFGJS-BUVRLJJBSA-N
MW387.44 g/mol
LogP3.16
Rot. Bonds6

About 3-(dimethylamino)-N-[4-[[(E)-pyridin-4-ylmethylideneamino]carbamoyl]phenyl]benzamide

3-(dimethylamino)-N-[4-[[(E)-pyridin-4-ylmethylideneamino]carbamoyl]phenyl]benzamide (PubChem CID 90642883) has the molecular formula C22H21N5O2 and a molecular weight of 387.44 g/mol. Its IUPAC name is 3-(dimethylamino)-N-[4-[[(E)-pyridin-4-ylmethylideneamino]carbamoyl]phenyl]benzamide.

Molecular Properties

Compound Name3-(dimethylamino)-N-[4-[[(E)-pyridin-4-ylmethylideneamino]carbamoyl]phenyl]benzamide
PubChem CID90642883
Molecular FormulaC22H21N5O2
Molecular Weight387.44 g/mol
Exact Mass387.17
IUPAC Name3-(dimethylamino)-N-[4-[[(E)-pyridin-4-ylmethylideneamino]carbamoyl]phenyl]benzamide
SMILESCN(C)c1cccc(C(=O)Nc2ccc(C(=O)N/N=C/c3ccncc3)cc2)c1
InChIInChI=1S/C22H21N5O2/c1-27(2)20-5-3-4-18(14-20)21(28)25-19-8-6-17(7-9-19)22(29)26-24-15-16-10-12-23-13-11-16/h3-15H,1-2H3,(H,25,28)(H,26,29)/b24-15+
InChIKeyLFJGAFNSTQFGJS-BUVRLJJBSA-N
XLogP3.16
TPSA86.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.16
H-Bond Donors ≤ 52
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

N-[3-[[3-(dimethylamino)benzoyl]amino]phenyl]pyridine-4-carboxamide
CID 55610611
N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]pyridine-4-carboxamide;hydrate
CID 21230438
3-(dimethylamino)-N-(4-formylphenyl)benzamide
CID 106912114
3-hydroxy-N-[(E)-pyridin-4-ylmethylideneamino]benzamide
CID 6911445
3-benzamido-N-[(E)-benzylideneamino]benzamide
CID 56690708
N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(dimethylamino)benzamide
CID 135982630
3-(dimethylsulfamoyl)-N-[(Z)-pyridin-4-ylmethylideneamino]benzamide
CID 9359955
N-[(4-acetamidophenyl)methylideneamino]-4-(dimethylamino)benzamide
CID 4105739
3-bromo-N-[(E)-pyridin-4-ylmethylideneamino]benzamide
CID 6870510
N-[[4-(N-methylanilino)phenyl]methylideneamino]pyridine-4-carboxamide
CID 5149584
3-(dimethylamino)-N-(4-methylphenyl)benzamide
CID 7899886
3-(dimethylamino)-N-[(2-hydroxyphenyl)methylideneamino]benzamide
CID 137065890

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-N-[4-[[(E)-pyridin-4-ylmethylideneamino]carbamoyl]phenyl]benzamide?
The IUPAC name of 3-(dimethylamino)-N-[4-[[(E)-pyridin-4-ylmethylideneamino]carbamoyl]phenyl]benzamide (CID 90642883) is 3-(dimethylamino)-N-[4-[[(E)-pyridin-4-ylmethylideneamino]carbamoyl]phenyl]benzamide.
What is the SMILES notation for 3-(dimethylamino)-N-[4-[[(E)-pyridin-4-ylmethylideneamino]carbamoyl]phenyl]benzamide?
The canonical SMILES for 3-(dimethylamino)-N-[4-[[(E)-pyridin-4-ylmethylideneamino]carbamoyl]phenyl]benzamide is CN(C)c1cccc(C(=O)Nc2ccc(C(=O)N/N=C/c3ccncc3)cc2)c1.
What is the InChIKey of 3-(dimethylamino)-N-[4-[[(E)-pyridin-4-ylmethylideneamino]carbamoyl]phenyl]benzamide?
The InChIKey is LFJGAFNSTQFGJS-BUVRLJJBSA-N. The full InChI is InChI=1S/C22H21N5O2/c1-27(2)20-5-3-4-18(14-20)21(28)25-19-8-6-17(7-9-19)22(29)26-24-15-16-10-12-23-13-11-16/h3-15H,1-2H3,(H,25,28)(H,26,29)/b24-15+.
What are the key properties of 3-(dimethylamino)-N-[4-[[(E)-pyridin-4-ylmethylideneamino]carbamoyl]phenyl]benzamide?
3-(dimethylamino)-N-[4-[[(E)-pyridin-4-ylmethylideneamino]carbamoyl]phenyl]benzamide has a molecular weight of 387.44 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-N-[4-[[(E)-pyridin-4-ylmethylideneamino]carbamoyl]phenyl]benzamide is sourced from PubChem (CID 90642883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).