(2Z)-4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-3-hydroxy-N,N-dimethylpenta-2,4-dienamide

C12H21N3O3 — CID 118488243

IUPAC(2Z)-4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-3-hydroxy-N,N-dimethylpenta-2,4-dienamide
SMILESC=C(/C(O)=C/C(=O)N(C)C)N(C)CC(=O)N(C)C
InChIInChI=1S/C12H21N3O3/c1-9(10(16)7-11(17)13(2)3)15(6)8-12(18)14(4)5/h7,16H,1,8H2,2-6H3/b10-7-
InChIKeyBYGISMIQKUAKCO-YFHOEESVSA-N
MW255.32 g/mol
LogP0.05
Rot. Bonds5

About (2Z)-4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-3-hydroxy-N,N-dimethylpenta-2,4-dienamide

(2Z)-4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-3-hydroxy-N,N-dimethylpenta-2,4-dienamide (PubChem CID 118488243) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is (2Z)-4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-3-hydroxy-N,N-dimethylpenta-2,4-dienamide.

Molecular Properties

Compound Name(2Z)-4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-3-hydroxy-N,N-dimethylpenta-2,4-dienamide
PubChem CID118488243
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC Name(2Z)-4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-3-hydroxy-N,N-dimethylpenta-2,4-dienamide
SMILESC=C(/C(O)=C/C(=O)N(C)C)N(C)CC(=O)N(C)C
InChIInChI=1S/C12H21N3O3/c1-9(10(16)7-11(17)13(2)3)15(6)8-12(18)14(4)5/h7,16H,1,8H2,2-6H3/b10-7-
InChIKeyBYGISMIQKUAKCO-YFHOEESVSA-N
XLogP0.05
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-4-[2-methoxyethyl(methyl)amino]-N,N-dimethylpenta-2,4-dienamide
CID 160702435
ethyl 2-[[5-(dimethylamino)-3-hydroxy-5-oxopenta-1,3-dien-2-yl]amino]acetate
CID 160702434
2-hydroxy-N-(2-methoxyethyl)-N,N',N'-trimethylbut-2-enediamide
CID 148721706
(E)-3-(4-aminophenyl)-N-[2-(dimethylamino)-2-oxoethyl]-N-methylprop-2-enamide
CID 115342821
3-chloro-N,N-dimethylbut-2-enamide
CID 137318656
4-(dimethylamino)-3-hydroxy-N-methylpenta-2,4-dienamide
CID 158030806
N-(2-ethoxyethyl)-2-hydroxy-N,N',N'-trimethylbut-2-enediamide;bis(2-hydroxy-N-(2-methoxyethyl)-N,N',N'-trimethylbut-2-enediamide);iron
CID 148721705
2-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]acetic acid
CID 43445725
(2S)-2-amino-N-[2-(dimethylamino)-2-oxoethyl]-N,3-dimethylbutanamide;hydrochloride
CID 119270119
(2R)-2-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]propanoic acid
CID 78972686
ethyl 2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-2-oxoacetate
CID 60895023
4-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]butanoic acid
CID 61197489

Frequently Asked Questions

What is the IUPAC name of (2Z)-4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-3-hydroxy-N,N-dimethylpenta-2,4-dienamide?
The IUPAC name of (2Z)-4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-3-hydroxy-N,N-dimethylpenta-2,4-dienamide (CID 118488243) is (2Z)-4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-3-hydroxy-N,N-dimethylpenta-2,4-dienamide.
What is the SMILES notation for (2Z)-4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-3-hydroxy-N,N-dimethylpenta-2,4-dienamide?
The canonical SMILES for (2Z)-4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-3-hydroxy-N,N-dimethylpenta-2,4-dienamide is C=C(/C(O)=C/C(=O)N(C)C)N(C)CC(=O)N(C)C.
What is the InChIKey of (2Z)-4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-3-hydroxy-N,N-dimethylpenta-2,4-dienamide?
The InChIKey is BYGISMIQKUAKCO-YFHOEESVSA-N. The full InChI is InChI=1S/C12H21N3O3/c1-9(10(16)7-11(17)13(2)3)15(6)8-12(18)14(4)5/h7,16H,1,8H2,2-6H3/b10-7-.
What are the key properties of (2Z)-4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-3-hydroxy-N,N-dimethylpenta-2,4-dienamide?
(2Z)-4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-3-hydroxy-N,N-dimethylpenta-2,4-dienamide has a molecular weight of 255.32 g/mol, XLogP of 0.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-3-hydroxy-N,N-dimethylpenta-2,4-dienamide is sourced from PubChem (CID 118488243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).