(E)-2,3-bis(3,5-dimethylphenyl)but-2-enediamide

C20H22N2O2 — CID 174720446

IUPAC(E)-2,3-bis(3,5-dimethylphenyl)but-2-enediamide
SMILESCc1cc(C)cc(/C(C(N)=O)=C(\C(N)=O)c2cc(C)cc(C)c2)c1
InChIInChI=1S/C20H22N2O2/c1-11-5-12(2)8-15(7-11)17(19(21)23)18(20(22)24)16-9-13(3)6-14(4)10-16/h5-10H,1-4H3,(H2,21,23)(H2,22,24)/b18-17+
InChIKeyYAGVNHMRTNCOQM-ISLYRVAYSA-N
MW322.41 g/mol
LogP2.80
Rot. Bonds4

About (E)-2,3-bis(3,5-dimethylphenyl)but-2-enediamide

(E)-2,3-bis(3,5-dimethylphenyl)but-2-enediamide (PubChem CID 174720446) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is (E)-2,3-bis(3,5-dimethylphenyl)but-2-enediamide.

Molecular Properties

Compound Name(E)-2,3-bis(3,5-dimethylphenyl)but-2-enediamide
PubChem CID174720446
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name(E)-2,3-bis(3,5-dimethylphenyl)but-2-enediamide
SMILESCc1cc(C)cc(/C(C(N)=O)=C(\C(N)=O)c2cc(C)cc(C)c2)c1
InChIInChI=1S/C20H22N2O2/c1-11-5-12(2)8-15(7-11)17(19(21)23)18(20(22)24)16-9-13(3)6-14(4)10-16/h5-10H,1-4H3,(H2,21,23)(H2,22,24)/b18-17+
InChIKeyYAGVNHMRTNCOQM-ISLYRVAYSA-N
XLogP2.80
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

bis(3,5-dimethylphenyl)methanone
CID 15640171
(3,5-dimethylbenzoyl) 3,5-dimethylbenzoate
CID 11780991
[(3,5-dimethylbenzoyl)amino]thiourea
CID 14091240
(E)-2,3-bis(3-fluoro-4-methylphenyl)but-2-enediamide
CID 71246699
3-amino-1-(3,5-dimethylphenyl)-2,2,3-trimethylbutan-1-one
CID 116573501
3-tert-butyl-5-methylbenzamide
CID 59479391
CID 162413876
CID 162413876
1-(3,5-dimethylphenyl)-2,2-difluoroethanone
CID 91636254
1-(3,5-dimethylphenyl)-2,2,2-trifluoroethanone
CID 2758667
N,3,5-trimethylbenzamide;hydrochloride
CID 139561221
1-(3-acetyl-5-methylphenyl)ethanone;ethane
CID 142103327
(4-amino-3,5-dichlorophenyl)-(3,5-dimethylphenyl)methanone
CID 116609737

Frequently Asked Questions

What is the IUPAC name of (E)-2,3-bis(3,5-dimethylphenyl)but-2-enediamide?
The IUPAC name of (E)-2,3-bis(3,5-dimethylphenyl)but-2-enediamide (CID 174720446) is (E)-2,3-bis(3,5-dimethylphenyl)but-2-enediamide.
What is the SMILES notation for (E)-2,3-bis(3,5-dimethylphenyl)but-2-enediamide?
The canonical SMILES for (E)-2,3-bis(3,5-dimethylphenyl)but-2-enediamide is Cc1cc(C)cc(/C(C(N)=O)=C(\C(N)=O)c2cc(C)cc(C)c2)c1.
What is the InChIKey of (E)-2,3-bis(3,5-dimethylphenyl)but-2-enediamide?
The InChIKey is YAGVNHMRTNCOQM-ISLYRVAYSA-N. The full InChI is InChI=1S/C20H22N2O2/c1-11-5-12(2)8-15(7-11)17(19(21)23)18(20(22)24)16-9-13(3)6-14(4)10-16/h5-10H,1-4H3,(H2,21,23)(H2,22,24)/b18-17+.
What are the key properties of (E)-2,3-bis(3,5-dimethylphenyl)but-2-enediamide?
(E)-2,3-bis(3,5-dimethylphenyl)but-2-enediamide has a molecular weight of 322.41 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,3-bis(3,5-dimethylphenyl)but-2-enediamide is sourced from PubChem (CID 174720446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).