4-[[buta-2,3-dienoyl(ethyl)amino]methyl]-N,N-dimethylbenzamide

C16H20N2O2 — CID 167790546

IUPAC4-[[buta-2,3-dienoyl(ethyl)amino]methyl]-N,N-dimethylbenzamide
SMILESC=C=CC(=O)N(CC)Cc1ccc(C(=O)N(C)C)cc1
InChIInChI=1S/C16H20N2O2/c1-5-7-15(19)18(6-2)12-13-8-10-14(11-9-13)16(20)17(3)4/h7-11H,1,6,12H2,2-4H3
InChIKeyCGZGSFFXNBUIEY-UHFFFAOYSA-N
MW272.35 g/mol
LogP2.08
Rot. Bonds5

About 4-[[buta-2,3-dienoyl(ethyl)amino]methyl]-N,N-dimethylbenzamide

4-[[buta-2,3-dienoyl(ethyl)amino]methyl]-N,N-dimethylbenzamide (PubChem CID 167790546) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 4-[[buta-2,3-dienoyl(ethyl)amino]methyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[[buta-2,3-dienoyl(ethyl)amino]methyl]-N,N-dimethylbenzamide
PubChem CID167790546
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name4-[[buta-2,3-dienoyl(ethyl)amino]methyl]-N,N-dimethylbenzamide
SMILESC=C=CC(=O)N(CC)Cc1ccc(C(=O)N(C)C)cc1
InChIInChI=1S/C16H20N2O2/c1-5-7-15(19)18(6-2)12-13-8-10-14(11-9-13)16(20)17(3)4/h7-11H,1,6,12H2,2-4H3
InChIKeyCGZGSFFXNBUIEY-UHFFFAOYSA-N
XLogP2.08
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[[ethyl-[4-(prop-2-enylsulfamoyl)benzoyl]amino]methyl]-N,N-dimethylbenzamide
CID 56512454
N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-ethyl-3,5-bis(trifluoromethyl)benzamide
CID 56511666
N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-ethylpyrrolidine-2-carboxamide;hydrochloride
CID 119318530
4-[[ethyl-(2-hydroxycyclopentanecarbonyl)amino]methyl]-N,N-dimethylbenzamide
CID 110015673
4-bromo-N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-ethyl-3,5-dimethoxybenzamide
CID 56511790
4-[[[2-amino-2-(4-methylphenyl)acetyl]-ethylamino]methyl]-N,N-dimethylbenzamide;hydrochloride
CID 120668279
4-[[ethyl-[4-(methoxysulfamoyl)benzoyl]amino]methyl]-N,N-dimethylbenzamide
CID 56512067
4-[[bis(2-hydroxyethyl)amino]methyl]-N,N-dimethylbenzamide
CID 111487813
4-[(4-cyano-N-ethylanilino)methyl]-N,N-dimethylbenzamide
CID 133384325
4-[[ethyl-[2-(3,4,5-trimethoxyphenyl)acetyl]amino]methyl]-N,N-dimethylbenzamide
CID 56512693
4-[[ethyl-[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]methyl]-N,N-dimethylbenzamide
CID 56511907
4-[[2,3-dihydro-1H-indol-7-ylmethyl(ethyl)amino]methyl]-N,N-dimethylbenzamide
CID 120848272

Frequently Asked Questions

What is the IUPAC name of 4-[[buta-2,3-dienoyl(ethyl)amino]methyl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[[buta-2,3-dienoyl(ethyl)amino]methyl]-N,N-dimethylbenzamide (CID 167790546) is 4-[[buta-2,3-dienoyl(ethyl)amino]methyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[[buta-2,3-dienoyl(ethyl)amino]methyl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[[buta-2,3-dienoyl(ethyl)amino]methyl]-N,N-dimethylbenzamide is C=C=CC(=O)N(CC)Cc1ccc(C(=O)N(C)C)cc1.
What is the InChIKey of 4-[[buta-2,3-dienoyl(ethyl)amino]methyl]-N,N-dimethylbenzamide?
The InChIKey is CGZGSFFXNBUIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-5-7-15(19)18(6-2)12-13-8-10-14(11-9-13)16(20)17(3)4/h7-11H,1,6,12H2,2-4H3.
What are the key properties of 4-[[buta-2,3-dienoyl(ethyl)amino]methyl]-N,N-dimethylbenzamide?
4-[[buta-2,3-dienoyl(ethyl)amino]methyl]-N,N-dimethylbenzamide has a molecular weight of 272.35 g/mol, XLogP of 2.08, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[buta-2,3-dienoyl(ethyl)amino]methyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 167790546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).