4-[[4-(2,2-dicyanoethenylamino)benzoyl]amino]benzamide

C18H13N5O2 — CID 168545506

IUPAC4-[[4-(2,2-dicyanoethenylamino)benzoyl]amino]benzamide
SMILESN#CC(C#N)=CNc1ccc(C(=O)Nc2ccc(C(N)=O)cc2)cc1
InChIInChI=1S/C18H13N5O2/c19-9-12(10-20)11-22-15-5-3-14(4-6-15)18(25)23-16-7-1-13(2-8-16)17(21)24/h1-8,11,22H,(H2,21,24)(H,23,25)
InChIKeyHABIGDDTOITXJH-UHFFFAOYSA-N
MW331.34 g/mol
LogP2.38
Rot. Bonds5

About 4-[[4-(2,2-dicyanoethenylamino)benzoyl]amino]benzamide

4-[[4-(2,2-dicyanoethenylamino)benzoyl]amino]benzamide (PubChem CID 168545506) has the molecular formula C18H13N5O2 and a molecular weight of 331.34 g/mol. Its IUPAC name is 4-[[4-(2,2-dicyanoethenylamino)benzoyl]amino]benzamide.

Molecular Properties

Compound Name4-[[4-(2,2-dicyanoethenylamino)benzoyl]amino]benzamide
PubChem CID168545506
Molecular FormulaC18H13N5O2
Molecular Weight331.34 g/mol
Exact Mass331.11
IUPAC Name4-[[4-(2,2-dicyanoethenylamino)benzoyl]amino]benzamide
SMILESN#CC(C#N)=CNc1ccc(C(=O)Nc2ccc(C(N)=O)cc2)cc1
InChIInChI=1S/C18H13N5O2/c19-9-12(10-20)11-22-15-5-3-14(4-6-15)18(25)23-16-7-1-13(2-8-16)17(21)24/h1-8,11,22H,(H2,21,24)(H,23,25)
InChIKeyHABIGDDTOITXJH-UHFFFAOYSA-N
XLogP2.38
TPSA131.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

1-N,4-N-bis(4-carbamoylphenyl)benzene-1,4-dicarboxamide
CID 1272826
4-(2,2-dicyanoethenylamino)benzoic acid
CID 168511874
4-[[4-[2-(dicyanomethylidene)hydrazinyl]benzoyl]amino]benzamide
CID 169341949
4-chloro-N-[3-(2,2-dicyanoethenylamino)phenyl]benzamide
CID 168542960
4-tert-butyl-N-(4-carbamoylphenyl)benzamide
CID 3252757
4-N-(4-acetamidophenyl)benzene-1,4-dicarboxamide
CID 27648779
4-(2,2-dicyanoethenylamino)-N-(2-ethylphenyl)benzamide
CID 168542555
2-[4-(2,2-dicyanoethenylamino)phenyl]acetamide
CID 168545042
3-(2,2-dicyanoethenylamino)-4-methoxy-N-phenylbenzamide
CID 168541185
propan-2-yl 4-(2,2-dicyanoethenylamino)benzoate
CID 168545508
2-(2,2-dicyanoethenylamino)-N-(4-fluorophenyl)benzamide
CID 26485421
N-[4-(2,2-dicyanoethenylamino)phenyl]-5-methylfuran-2-carboxamide
CID 168542050

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2,2-dicyanoethenylamino)benzoyl]amino]benzamide?
The IUPAC name of 4-[[4-(2,2-dicyanoethenylamino)benzoyl]amino]benzamide (CID 168545506) is 4-[[4-(2,2-dicyanoethenylamino)benzoyl]amino]benzamide.
What is the SMILES notation for 4-[[4-(2,2-dicyanoethenylamino)benzoyl]amino]benzamide?
The canonical SMILES for 4-[[4-(2,2-dicyanoethenylamino)benzoyl]amino]benzamide is N#CC(C#N)=CNc1ccc(C(=O)Nc2ccc(C(N)=O)cc2)cc1.
What is the InChIKey of 4-[[4-(2,2-dicyanoethenylamino)benzoyl]amino]benzamide?
The InChIKey is HABIGDDTOITXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5O2/c19-9-12(10-20)11-22-15-5-3-14(4-6-15)18(25)23-16-7-1-13(2-8-16)17(21)24/h1-8,11,22H,(H2,21,24)(H,23,25).
What are the key properties of 4-[[4-(2,2-dicyanoethenylamino)benzoyl]amino]benzamide?
4-[[4-(2,2-dicyanoethenylamino)benzoyl]amino]benzamide has a molecular weight of 331.34 g/mol, XLogP of 2.38, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2,2-dicyanoethenylamino)benzoyl]amino]benzamide is sourced from PubChem (CID 168545506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).