3-(2,2-dicyanoethenylamino)-4-methoxy-N-phenylbenzamide

C18H14N4O2 — CID 168541185

IUPAC3-(2,2-dicyanoethenylamino)-4-methoxy-N-phenylbenzamide
SMILESCOc1ccc(C(=O)Nc2ccccc2)cc1NC=C(C#N)C#N
InChIInChI=1S/C18H14N4O2/c1-24-17-8-7-14(9-16(17)21-12-13(10-19)11-20)18(23)22-15-5-3-2-4-6-15/h2-9,12,21H,1H3,(H,22,23)
InChIKeyDODRFMYGXHBHMF-UHFFFAOYSA-N
MW318.34 g/mol
LogP3.29
Rot. Bonds5

About 3-(2,2-dicyanoethenylamino)-4-methoxy-N-phenylbenzamide

3-(2,2-dicyanoethenylamino)-4-methoxy-N-phenylbenzamide (PubChem CID 168541185) has the molecular formula C18H14N4O2 and a molecular weight of 318.34 g/mol. Its IUPAC name is 3-(2,2-dicyanoethenylamino)-4-methoxy-N-phenylbenzamide.

Molecular Properties

Compound Name3-(2,2-dicyanoethenylamino)-4-methoxy-N-phenylbenzamide
PubChem CID168541185
Molecular FormulaC18H14N4O2
Molecular Weight318.34 g/mol
Exact Mass318.11
IUPAC Name3-(2,2-dicyanoethenylamino)-4-methoxy-N-phenylbenzamide
SMILESCOc1ccc(C(=O)Nc2ccccc2)cc1NC=C(C#N)C#N
InChIInChI=1S/C18H14N4O2/c1-24-17-8-7-14(9-16(17)21-12-13(10-19)11-20)18(23)22-15-5-3-2-4-6-15/h2-9,12,21H,1H3,(H,22,23)
InChIKeyDODRFMYGXHBHMF-UHFFFAOYSA-N
XLogP3.29
TPSA97.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-cyano-4-methoxy-N-phenylbenzamide
CID 18626252
N-(5-chloro-2-methoxyphenyl)-3-(2,2-dicyanoethenylamino)benzamide
CID 168543244
3-[(3-cyanophenyl)carbamothioylamino]-4-methoxy-N-phenylbenzamide
CID 54153620
3-anilino-N-(4-fluorophenyl)-4-methoxybenzamide
CID 18626285
3-[(2-hydroxy-2-phenylacetyl)amino]-4-methoxy-N-phenylbenzamide
CID 18626235
3-(cyclopentanecarbonylamino)-4-methoxy-N-phenylbenzamide
CID 70686592
4-methoxy-3-phenoxy-N-phenylbenzamide
CID 18626251
methyl 4-(2,2-dicyanoethenylamino)-3-methoxybenzoate
CID 117063903
3-isocyanato-4-methoxy-N-phenylbenzamide
CID 169352067
4-[[4-(2,2-dicyanoethenylamino)benzoyl]amino]benzamide
CID 168545506
3-[(3-acetylphenyl)carbamothioylamino]-4-methoxy-N-phenylbenzamide
CID 54111046
3-[[2-methoxy-5-(phenylcarbamoyl)phenyl]carbamothioylamino]benzoic acid
CID 54445185

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dicyanoethenylamino)-4-methoxy-N-phenylbenzamide?
The IUPAC name of 3-(2,2-dicyanoethenylamino)-4-methoxy-N-phenylbenzamide (CID 168541185) is 3-(2,2-dicyanoethenylamino)-4-methoxy-N-phenylbenzamide.
What is the SMILES notation for 3-(2,2-dicyanoethenylamino)-4-methoxy-N-phenylbenzamide?
The canonical SMILES for 3-(2,2-dicyanoethenylamino)-4-methoxy-N-phenylbenzamide is COc1ccc(C(=O)Nc2ccccc2)cc1NC=C(C#N)C#N.
What is the InChIKey of 3-(2,2-dicyanoethenylamino)-4-methoxy-N-phenylbenzamide?
The InChIKey is DODRFMYGXHBHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O2/c1-24-17-8-7-14(9-16(17)21-12-13(10-19)11-20)18(23)22-15-5-3-2-4-6-15/h2-9,12,21H,1H3,(H,22,23).
What are the key properties of 3-(2,2-dicyanoethenylamino)-4-methoxy-N-phenylbenzamide?
3-(2,2-dicyanoethenylamino)-4-methoxy-N-phenylbenzamide has a molecular weight of 318.34 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dicyanoethenylamino)-4-methoxy-N-phenylbenzamide is sourced from PubChem (CID 168541185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).