3-[2-[[(2E,4E)-hexa-2,4-dienoyl]amino]ethyl]-N,N-dimethylbenzamide

C17H22N2O2 — CID 75407728

IUPAC3-[2-[[(2E,4E)-hexa-2,4-dienoyl]amino]ethyl]-N,N-dimethylbenzamide
SMILESC/C=C/C=C/C(=O)NCCc1cccc(C(=O)N(C)C)c1
InChIInChI=1S/C17H22N2O2/c1-4-5-6-10-16(20)18-12-11-14-8-7-9-15(13-14)17(21)19(2)3/h4-10,13H,11-12H2,1-3H3,(H,18,20)/b5-4+,10-6+
InChIKeyPVAYYLDKHNEIPR-UMCKCUICSA-N
MW286.38 g/mol
LogP2.18
Rot. Bonds6

About 3-[2-[[(2E,4E)-hexa-2,4-dienoyl]amino]ethyl]-N,N-dimethylbenzamide

3-[2-[[(2E,4E)-hexa-2,4-dienoyl]amino]ethyl]-N,N-dimethylbenzamide (PubChem CID 75407728) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 3-[2-[[(2E,4E)-hexa-2,4-dienoyl]amino]ethyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[2-[[(2E,4E)-hexa-2,4-dienoyl]amino]ethyl]-N,N-dimethylbenzamide
PubChem CID75407728
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name3-[2-[[(2E,4E)-hexa-2,4-dienoyl]amino]ethyl]-N,N-dimethylbenzamide
SMILESC/C=C/C=C/C(=O)NCCc1cccc(C(=O)N(C)C)c1
InChIInChI=1S/C17H22N2O2/c1-4-5-6-10-16(20)18-12-11-14-8-7-9-15(13-14)17(21)19(2)3/h4-10,13H,11-12H2,1-3H3,(H,18,20)/b5-4+,10-6+
InChIKeyPVAYYLDKHNEIPR-UMCKCUICSA-N
XLogP2.18
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-3-[2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]ethyl]benzamide
CID 71874035
3-[2-[(2-hydroxy-2-phenylacetyl)amino]ethyl]-N,N-dimethylbenzamide
CID 111540238
3-[2-(7-aminoheptanoylamino)ethyl]-N,N-dimethylbenzamide;hydrochloride
CID 119802950
3-[2-[[2-(4-aminophenyl)acetyl]amino]ethyl]-N,N-dimethylbenzamide;hydrochloride
CID 119802952
3-[2-[(N-benzyl-N'-methylcarbamimidoyl)amino]ethyl]-N,N-dimethylbenzamide
CID 111668254
(2E,4E)-N-[[3-(dimethylcarbamoylamino)phenyl]methyl]hexa-2,4-dienamide
CID 75407731
3-[2-(4-aminopentanoylamino)ethyl]-N,N-dimethylbenzamide;hydrochloride
CID 120563368
N,N-dimethyl-3-[2-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]ethyl]benzamide
CID 111771916
3-[2-[[2-(2-methoxyethylamino)acetyl]amino]ethyl]-N,N-dimethylbenzamide
CID 119802987
N-[[3-(hydroxymethyl)phenyl]methyl]hexa-2,4-dienamide
CID 76990334
(2E,4E)-N-benzylhexa-2,4-dienamide
CID 15743128
N,N-dimethyl-3-(methylaminomethyl)benzamide
CID 83814364

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(2E,4E)-hexa-2,4-dienoyl]amino]ethyl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[2-[[(2E,4E)-hexa-2,4-dienoyl]amino]ethyl]-N,N-dimethylbenzamide (CID 75407728) is 3-[2-[[(2E,4E)-hexa-2,4-dienoyl]amino]ethyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[2-[[(2E,4E)-hexa-2,4-dienoyl]amino]ethyl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[2-[[(2E,4E)-hexa-2,4-dienoyl]amino]ethyl]-N,N-dimethylbenzamide is C/C=C/C=C/C(=O)NCCc1cccc(C(=O)N(C)C)c1.
What is the InChIKey of 3-[2-[[(2E,4E)-hexa-2,4-dienoyl]amino]ethyl]-N,N-dimethylbenzamide?
The InChIKey is PVAYYLDKHNEIPR-UMCKCUICSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-4-5-6-10-16(20)18-12-11-14-8-7-9-15(13-14)17(21)19(2)3/h4-10,13H,11-12H2,1-3H3,(H,18,20)/b5-4+,10-6+.
What are the key properties of 3-[2-[[(2E,4E)-hexa-2,4-dienoyl]amino]ethyl]-N,N-dimethylbenzamide?
3-[2-[[(2E,4E)-hexa-2,4-dienoyl]amino]ethyl]-N,N-dimethylbenzamide has a molecular weight of 286.38 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(2E,4E)-hexa-2,4-dienoyl]amino]ethyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 75407728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).