(E)-3-[6-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]-5-methyl-3-pyridinyl]prop-2-enoic acid

C15H21N3O3 — CID 80636611

IUPAC(E)-3-[6-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]-5-methyl-3-pyridinyl]prop-2-enoic acid
SMILESCCN(CC(=O)N(C)C)c1ncc(/C=C/C(=O)O)cc1C
InChIInChI=1S/C15H21N3O3/c1-5-18(10-13(19)17(3)4)15-11(2)8-12(9-16-15)6-7-14(20)21/h6-9H,5,10H2,1-4H3,(H,20,21)/b7-6+
InChIKeyGUAPDLOYTPTATE-VOTSOKGWSA-N
MW291.35 g/mol
LogP1.40
Rot. Bonds6

About (E)-3-[6-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]-5-methyl-3-pyridinyl]prop-2-enoic acid

(E)-3-[6-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]-5-methyl-3-pyridinyl]prop-2-enoic acid (PubChem CID 80636611) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is (E)-3-[6-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]-5-methyl-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]-5-methyl-3-pyridinyl]prop-2-enoic acid
PubChem CID80636611
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name(E)-3-[6-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]-5-methyl-3-pyridinyl]prop-2-enoic acid
SMILESCCN(CC(=O)N(C)C)c1ncc(/C=C/C(=O)O)cc1C
InChIInChI=1S/C15H21N3O3/c1-5-18(10-13(19)17(3)4)15-11(2)8-12(9-16-15)6-7-14(20)21/h6-9H,5,10H2,1-4H3,(H,20,21)/b7-6+
InChIKeyGUAPDLOYTPTATE-VOTSOKGWSA-N
XLogP1.40
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[6-[ethyl(2-methoxyethyl)amino]-5-methyl-3-pyridinyl]prop-2-enoic acid
CID 80633399
(E)-3-[5-methyl-6-[methyl(2-methylbutyl)amino]-3-pyridinyl]prop-2-enoic acid
CID 80633098
(E)-3-[5-methyl-6-[propan-2-yl(propyl)amino]-3-pyridinyl]prop-2-enoic acid
CID 80633392
(E)-3-[5-methyl-6-[methyl(oxan-4-yl)amino]-3-pyridinyl]prop-2-enoic acid
CID 80633850
5-amino-2-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]pyridine-3-carboxylic acid
CID 114047069
(E)-3-[4-[3-(dimethylamino)-3-oxopropoxy]-3,5-dimethylphenyl]prop-2-enoic acid
CID 60961872
3-[4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-3,5-difluorophenyl]prop-2-enoic acid
CID 76983670
3-(6-methoxy-5-methyl-3-pyridinyl)prop-2-enoic acid
CID 169460544
(E)-3-[6-[2-(cyclopropylmethoxy)ethyl-methylamino]-5-methyl-3-pyridinyl]prop-2-enoic acid
CID 80637834
(E)-3-[6-(4-ethyl-3,5-dimethylpyrazol-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid
CID 80638044
5-ethenyl-N,N-diethyl-3-methylpyridin-2-amine
CID 102544679
3-[4-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]-3-methylphenyl]prop-2-enoic acid
CID 76936219

Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]-5-methyl-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]-5-methyl-3-pyridinyl]prop-2-enoic acid (CID 80636611) is (E)-3-[6-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]-5-methyl-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]-5-methyl-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]-5-methyl-3-pyridinyl]prop-2-enoic acid is CCN(CC(=O)N(C)C)c1ncc(/C=C/C(=O)O)cc1C.
What is the InChIKey of (E)-3-[6-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]-5-methyl-3-pyridinyl]prop-2-enoic acid?
The InChIKey is GUAPDLOYTPTATE-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-5-18(10-13(19)17(3)4)15-11(2)8-12(9-16-15)6-7-14(20)21/h6-9H,5,10H2,1-4H3,(H,20,21)/b7-6+.
What are the key properties of (E)-3-[6-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]-5-methyl-3-pyridinyl]prop-2-enoic acid?
(E)-3-[6-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]-5-methyl-3-pyridinyl]prop-2-enoic acid has a molecular weight of 291.35 g/mol, XLogP of 1.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]-5-methyl-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 80636611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).