(E)-N,N'-bis(2,4,6-trimethylphenyl)but-2-enediamide

C22H26N2O2 — CID 1091194

IUPAC(E)-N,N'-bis(2,4,6-trimethylphenyl)but-2-enediamide
SMILESCc1cc(C)c(NC(=O)/C=C/C(=O)Nc2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C22H26N2O2/c1-13-9-15(3)21(16(4)10-13)23-19(25)7-8-20(26)24-22-17(5)11-14(2)12-18(22)6/h7-12H,1-6H3,(H,23,25)(H,24,26)/b8-7+
InChIKeyLNYYXROMJCIPIV-BQYQJAHWSA-N
MW350.46 g/mol
LogP4.67
Rot. Bonds4

About (E)-N,N'-bis(2,4,6-trimethylphenyl)but-2-enediamide

(E)-N,N'-bis(2,4,6-trimethylphenyl)but-2-enediamide (PubChem CID 1091194) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is (E)-N,N'-bis(2,4,6-trimethylphenyl)but-2-enediamide.

Molecular Properties

Compound Name(E)-N,N'-bis(2,4,6-trimethylphenyl)but-2-enediamide
PubChem CID1091194
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Name(E)-N,N'-bis(2,4,6-trimethylphenyl)but-2-enediamide
SMILESCc1cc(C)c(NC(=O)/C=C/C(=O)Nc2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C22H26N2O2/c1-13-9-15(3)21(16(4)10-13)23-19(25)7-8-20(26)24-22-17(5)11-14(2)12-18(22)6/h7-12H,1-6H3,(H,23,25)(H,24,26)/b8-7+
InChIKeyLNYYXROMJCIPIV-BQYQJAHWSA-N
XLogP4.67
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(2-chloro-4,6-dimethylanilino)-4-oxobut-2-enoic acid
CID 1238732
N,N'-bis(2,4,6-trimethylphenyl)oxamide
CID 13271247
(E)-3-(4-bromophenyl)-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 896371
N,N'-bis(2,4,6-trimethylphenyl)propanediamide
CID 746178
3-naphthalen-1-yl-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 5178128
(E)-3-(2-methoxyphenyl)-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 966729
(E)-3-(5-bromo-2-fluorophenyl)-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 8759989
3,5-dimethyl-N-(2,4,6-trimethylphenyl)benzamide
CID 918543
(Z)-4-(2,4-dihydroxy-6-methylanilino)-4-oxobut-2-enoic acid
CID 144523283
3-(3-methoxy-4-propan-2-yloxyphenyl)-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 4157604
(E)-3-(3-bromo-4-methoxyphenyl)-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 1184644
3-oxo-N-(2,4,6-trimethylphenyl)butanamide
CID 793589

Frequently Asked Questions

What is the IUPAC name of (E)-N,N'-bis(2,4,6-trimethylphenyl)but-2-enediamide?
The IUPAC name of (E)-N,N'-bis(2,4,6-trimethylphenyl)but-2-enediamide (CID 1091194) is (E)-N,N'-bis(2,4,6-trimethylphenyl)but-2-enediamide.
What is the SMILES notation for (E)-N,N'-bis(2,4,6-trimethylphenyl)but-2-enediamide?
The canonical SMILES for (E)-N,N'-bis(2,4,6-trimethylphenyl)but-2-enediamide is Cc1cc(C)c(NC(=O)/C=C/C(=O)Nc2c(C)cc(C)cc2C)c(C)c1.
What is the InChIKey of (E)-N,N'-bis(2,4,6-trimethylphenyl)but-2-enediamide?
The InChIKey is LNYYXROMJCIPIV-BQYQJAHWSA-N. The full InChI is InChI=1S/C22H26N2O2/c1-13-9-15(3)21(16(4)10-13)23-19(25)7-8-20(26)24-22-17(5)11-14(2)12-18(22)6/h7-12H,1-6H3,(H,23,25)(H,24,26)/b8-7+.
What are the key properties of (E)-N,N'-bis(2,4,6-trimethylphenyl)but-2-enediamide?
(E)-N,N'-bis(2,4,6-trimethylphenyl)but-2-enediamide has a molecular weight of 350.46 g/mol, XLogP of 4.67, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N,N'-bis(2,4,6-trimethylphenyl)but-2-enediamide is sourced from PubChem (CID 1091194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).