(E)-4-[2-(dimethylamino)ethyl-(pyridin-3-ylmethyl)amino]-4-oxobut-2-enoic acid

C14H19N3O3 — CID 60951962

IUPAC(E)-4-[2-(dimethylamino)ethyl-(pyridin-3-ylmethyl)amino]-4-oxobut-2-enoic acid
SMILESCN(C)CCN(Cc1cccnc1)C(=O)/C=C/C(=O)O
InChIInChI=1S/C14H19N3O3/c1-16(2)8-9-17(13(18)5-6-14(19)20)11-12-4-3-7-15-10-12/h3-7,10H,8-9,11H2,1-2H3,(H,19,20)/b6-5+
InChIKeyNTFPYYLYQKAYGK-AATRIKPKSA-N
MW277.32 g/mol
LogP0.61
Rot. Bonds7

About (E)-4-[2-(dimethylamino)ethyl-(pyridin-3-ylmethyl)amino]-4-oxobut-2-enoic acid

(E)-4-[2-(dimethylamino)ethyl-(pyridin-3-ylmethyl)amino]-4-oxobut-2-enoic acid (PubChem CID 60951962) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is (E)-4-[2-(dimethylamino)ethyl-(pyridin-3-ylmethyl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[2-(dimethylamino)ethyl-(pyridin-3-ylmethyl)amino]-4-oxobut-2-enoic acid
PubChem CID60951962
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name(E)-4-[2-(dimethylamino)ethyl-(pyridin-3-ylmethyl)amino]-4-oxobut-2-enoic acid
SMILESCN(C)CCN(Cc1cccnc1)C(=O)/C=C/C(=O)O
InChIInChI=1S/C14H19N3O3/c1-16(2)8-9-17(13(18)5-6-14(19)20)11-12-4-3-7-15-10-12/h3-7,10H,8-9,11H2,1-2H3,(H,19,20)/b6-5+
InChIKeyNTFPYYLYQKAYGK-AATRIKPKSA-N
XLogP0.61
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 50.61
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

N-[2-(dimethylamino)ethyl]-N-(pyridin-3-ylmethyl)propanamide
CID 61243414
(E)-4-[methyl(2-pyridin-3-ylethyl)amino]-4-oxobut-2-enoic acid
CID 115177328
(E)-4-oxo-4-[propan-2-yl(pyridin-3-ylmethyl)amino]but-2-enoic acid
CID 39350700
2-bromo-N-[2-(dimethylamino)ethyl]-N-(pyridin-3-ylmethyl)propanamide
CID 107904634
tert-butyl N-[2-(dimethylamino)ethyl]-N-(pyridin-3-ylmethyl)carbamate
CID 63788521
3-amino-4-[2-(dimethylamino)ethyl-(pyridin-3-ylmethyl)amino]-4-oxobutanoic acid
CID 64896517
3-amino-N-[2-(dimethylamino)ethyl]-2-methyl-N-(pyridin-3-ylmethyl)propanamide
CID 62670710
N-methyl-2-phenyl-N-(pyridin-3-ylmethyl)acetamide
CID 110724689
(2S,3S)-2-amino-N-[2-(dimethylamino)ethyl]-3-methyl-N-(pyridin-3-ylmethyl)pentanamide
CID 61162699
N-(2-hydroxyethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 166414550
4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoic acid
CID 6735055
3-[4-[[methyl(pyridin-3-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76909164

Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-(dimethylamino)ethyl-(pyridin-3-ylmethyl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[2-(dimethylamino)ethyl-(pyridin-3-ylmethyl)amino]-4-oxobut-2-enoic acid (CID 60951962) is (E)-4-[2-(dimethylamino)ethyl-(pyridin-3-ylmethyl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[2-(dimethylamino)ethyl-(pyridin-3-ylmethyl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[2-(dimethylamino)ethyl-(pyridin-3-ylmethyl)amino]-4-oxobut-2-enoic acid is CN(C)CCN(Cc1cccnc1)C(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-[2-(dimethylamino)ethyl-(pyridin-3-ylmethyl)amino]-4-oxobut-2-enoic acid?
The InChIKey is NTFPYYLYQKAYGK-AATRIKPKSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-16(2)8-9-17(13(18)5-6-14(19)20)11-12-4-3-7-15-10-12/h3-7,10H,8-9,11H2,1-2H3,(H,19,20)/b6-5+.
What are the key properties of (E)-4-[2-(dimethylamino)ethyl-(pyridin-3-ylmethyl)amino]-4-oxobut-2-enoic acid?
(E)-4-[2-(dimethylamino)ethyl-(pyridin-3-ylmethyl)amino]-4-oxobut-2-enoic acid has a molecular weight of 277.32 g/mol, XLogP of 0.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-(dimethylamino)ethyl-(pyridin-3-ylmethyl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 60951962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).