N,N'-bis(2-methylphenyl)-2-[[4-(pyridin-2-ylmethoxy)phenyl]methylidene]propanediamide

C30H27N3O3 — CID 55769173

IUPACN,N'-bis(2-methylphenyl)-2-[[4-(pyridin-2-ylmethoxy)phenyl]methylidene]propanediamide
SMILESCc1ccccc1NC(=O)C(=Cc1ccc(OCc2ccccn2)cc1)C(=O)Nc1ccccc1C
InChIInChI=1S/C30H27N3O3/c1-21-9-3-5-12-27(21)32-29(34)26(30(35)33-28-13-6-4-10-22(28)2)19-23-14-16-25(17-15-23)36-20-24-11-7-8-18-31-24/h3-19H,20H2,1-2H3,(H,32,34)(H,33,35)
InChIKeyPLKFGMKQZMQQNL-UHFFFAOYSA-N
MW477.56 g/mol
LogP5.94
Rot. Bonds8

About N,N'-bis(2-methylphenyl)-2-[[4-(pyridin-2-ylmethoxy)phenyl]methylidene]propanediamide

N,N'-bis(2-methylphenyl)-2-[[4-(pyridin-2-ylmethoxy)phenyl]methylidene]propanediamide (PubChem CID 55769173) has the molecular formula C30H27N3O3 and a molecular weight of 477.56 g/mol. Its IUPAC name is N,N'-bis(2-methylphenyl)-2-[[4-(pyridin-2-ylmethoxy)phenyl]methylidene]propanediamide.

Molecular Properties

Compound NameN,N'-bis(2-methylphenyl)-2-[[4-(pyridin-2-ylmethoxy)phenyl]methylidene]propanediamide
PubChem CID55769173
Molecular FormulaC30H27N3O3
Molecular Weight477.56 g/mol
Exact Mass477.21
IUPAC NameN,N'-bis(2-methylphenyl)-2-[[4-(pyridin-2-ylmethoxy)phenyl]methylidene]propanediamide
SMILESCc1ccccc1NC(=O)C(=Cc1ccc(OCc2ccccn2)cc1)C(=O)Nc1ccccc1C
InChIInChI=1S/C30H27N3O3/c1-21-9-3-5-12-27(21)32-29(34)26(30(35)33-28-13-6-4-10-22(28)2)19-23-14-16-25(17-15-23)36-20-24-11-7-8-18-31-24/h3-19H,20H2,1-2H3,(H,32,34)(H,33,35)
InChIKeyPLKFGMKQZMQQNL-UHFFFAOYSA-N
XLogP5.94
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.56
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(E)-2-cyano-N-(2,4-dimethylphenyl)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide
CID 55769108
N,N'-bis(2-methylphenyl)-2-[(pyridin-2-ylmethylamino)methylidene]propanediamide
CID 21236262
2-[[4-(dimethylamino)phenyl]methylidene]-N,N'-bis(2-methylphenyl)propanediamide
CID 8726729
(Z)-2-cyano-N-(2-methylphenyl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 98859448
N,N'-bis(2-fluorophenyl)-2-[[2-(pyridin-2-ylmethoxy)phenyl]methylidene]propanediamide
CID 24628139
(E)-N-(2-fluorophenyl)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide
CID 46547414
(E)-N-(2-propan-2-ylphenyl)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide
CID 46546321
N,2-dimethyl-3-[[(E)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoyl]amino]benzamide
CID 55677426
(E)-2-cyano-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-N-(2-methylphenyl)prop-2-enamide
CID 39773062
(E)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]phenyl]-N-(2-methylphenyl)prop-2-enamide
CID 6170562
(E)-2-cyano-N-(2-methylphenyl)-3-(4-pentoxyphenyl)prop-2-enamide
CID 7966917
2-[(3,4-difluorophenyl)methylidene]-N,N'-bis(2-methylphenyl)propanediamide
CID 9446874

Frequently Asked Questions

What is the IUPAC name of N,N'-bis(2-methylphenyl)-2-[[4-(pyridin-2-ylmethoxy)phenyl]methylidene]propanediamide?
The IUPAC name of N,N'-bis(2-methylphenyl)-2-[[4-(pyridin-2-ylmethoxy)phenyl]methylidene]propanediamide (CID 55769173) is N,N'-bis(2-methylphenyl)-2-[[4-(pyridin-2-ylmethoxy)phenyl]methylidene]propanediamide.
What is the SMILES notation for N,N'-bis(2-methylphenyl)-2-[[4-(pyridin-2-ylmethoxy)phenyl]methylidene]propanediamide?
The canonical SMILES for N,N'-bis(2-methylphenyl)-2-[[4-(pyridin-2-ylmethoxy)phenyl]methylidene]propanediamide is Cc1ccccc1NC(=O)C(=Cc1ccc(OCc2ccccn2)cc1)C(=O)Nc1ccccc1C.
What is the InChIKey of N,N'-bis(2-methylphenyl)-2-[[4-(pyridin-2-ylmethoxy)phenyl]methylidene]propanediamide?
The InChIKey is PLKFGMKQZMQQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O3/c1-21-9-3-5-12-27(21)32-29(34)26(30(35)33-28-13-6-4-10-22(28)2)19-23-14-16-25(17-15-23)36-20-24-11-7-8-18-31-24/h3-19H,20H2,1-2H3,(H,32,34)(H,33,35).
What are the key properties of N,N'-bis(2-methylphenyl)-2-[[4-(pyridin-2-ylmethoxy)phenyl]methylidene]propanediamide?
N,N'-bis(2-methylphenyl)-2-[[4-(pyridin-2-ylmethoxy)phenyl]methylidene]propanediamide has a molecular weight of 477.56 g/mol, XLogP of 5.94, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(2-methylphenyl)-2-[[4-(pyridin-2-ylmethoxy)phenyl]methylidene]propanediamide is sourced from PubChem (CID 55769173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).