(E)-4-(dimethylamino)-N-(3-methylphenyl)but-2-enamide

C13H18N2O — CID 118034064

IUPAC(E)-4-(dimethylamino)-N-(3-methylphenyl)but-2-enamide
SMILESCc1cccc(NC(=O)/C=C/CN(C)C)c1
InChIInChI=1S/C13H18N2O/c1-11-6-4-7-12(10-11)14-13(16)8-5-9-15(2)3/h4-8,10H,9H2,1-3H3,(H,14,16)/b8-5+
InChIKeyLRKRXUGTYFGSII-VMPITWQZSA-N
MW218.30 g/mol
LogP2.05
Rot. Bonds4

About (E)-4-(dimethylamino)-N-(3-methylphenyl)but-2-enamide

(E)-4-(dimethylamino)-N-(3-methylphenyl)but-2-enamide (PubChem CID 118034064) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-N-(3-methylphenyl)but-2-enamide.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-N-(3-methylphenyl)but-2-enamide
PubChem CID118034064
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name(E)-4-(dimethylamino)-N-(3-methylphenyl)but-2-enamide
SMILESCc1cccc(NC(=O)/C=C/CN(C)C)c1
InChIInChI=1S/C13H18N2O/c1-11-6-4-7-12(10-11)14-13(16)8-5-9-15(2)3/h4-8,10H,9H2,1-3H3,(H,14,16)/b8-5+
InChIKeyLRKRXUGTYFGSII-VMPITWQZSA-N
XLogP2.05
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(dimethylamino)-N-phenylbut-2-enamide
CID 72514761
(E)-4-(dimethylamino)-N-[4-(3-methylanilino)quinazolin-6-yl]but-2-enamide
CID 71215453
6-bromo-N-[4-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]phenyl]pyridine-2-carboxamide
CID 134557642
(E)-4-(dimethylamino)-N-(6-methyl-3-pyridinyl)but-2-enamide
CID 153303846
(E)-4-(dimethylamino)-N-(4-ethenylphenyl)but-2-enamide
CID 144832726
2-(dimethylamino)ethyl N-(3-methylphenyl)carbamate
CID 44722441
(E)-4-(dimethylamino)-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)but-2-enamide
CID 172614120
(E)-N-(4-anilinoquinazolin-6-yl)-4-(dimethylamino)but-2-enamide
CID 69317465
N-(3-methylphenyl)acetamide
CID 10843
(E)-N-[2-(hydroxyamino)-2-oxoethyl]-N'-(3-methylphenyl)but-2-enediamide
CID 86581898
CID 88567720
CID 88567720
3-(2,6-dichlorophenyl)-N-(3-methylphenyl)prop-2-enamide
CID 732081

Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-N-(3-methylphenyl)but-2-enamide?
The IUPAC name of (E)-4-(dimethylamino)-N-(3-methylphenyl)but-2-enamide (CID 118034064) is (E)-4-(dimethylamino)-N-(3-methylphenyl)but-2-enamide.
What is the SMILES notation for (E)-4-(dimethylamino)-N-(3-methylphenyl)but-2-enamide?
The canonical SMILES for (E)-4-(dimethylamino)-N-(3-methylphenyl)but-2-enamide is Cc1cccc(NC(=O)/C=C/CN(C)C)c1.
What is the InChIKey of (E)-4-(dimethylamino)-N-(3-methylphenyl)but-2-enamide?
The InChIKey is LRKRXUGTYFGSII-VMPITWQZSA-N. The full InChI is InChI=1S/C13H18N2O/c1-11-6-4-7-12(10-11)14-13(16)8-5-9-15(2)3/h4-8,10H,9H2,1-3H3,(H,14,16)/b8-5+.
What are the key properties of (E)-4-(dimethylamino)-N-(3-methylphenyl)but-2-enamide?
(E)-4-(dimethylamino)-N-(3-methylphenyl)but-2-enamide has a molecular weight of 218.30 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-N-(3-methylphenyl)but-2-enamide is sourced from PubChem (CID 118034064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).