3-[5-[2-(dimethylamino)ethyl-methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid

C14H19N3O3 — CID 77004571

IUPAC3-[5-[2-(dimethylamino)ethyl-methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid
SMILESCN(C)CCN(C)C(=O)c1cncc(C=CC(=O)O)c1
InChIInChI=1S/C14H19N3O3/c1-16(2)6-7-17(3)14(20)12-8-11(9-15-10-12)4-5-13(18)19/h4-5,8-10H,6-7H2,1-3H3,(H,18,19)
InChIKeyQYIODUSQBZXZQX-UHFFFAOYSA-N
MW277.32 g/mol
LogP0.81
Rot. Bonds6

About 3-[5-[2-(dimethylamino)ethyl-methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid

3-[5-[2-(dimethylamino)ethyl-methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid (PubChem CID 77004571) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 3-[5-[2-(dimethylamino)ethyl-methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[2-(dimethylamino)ethyl-methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid
PubChem CID77004571
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name3-[5-[2-(dimethylamino)ethyl-methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid
SMILESCN(C)CCN(C)C(=O)c1cncc(C=CC(=O)O)c1
InChIInChI=1S/C14H19N3O3/c1-16(2)6-7-17(3)14(20)12-8-11(9-15-10-12)4-5-13(18)19/h4-5,8-10H,6-7H2,1-3H3,(H,18,19)
InChIKeyQYIODUSQBZXZQX-UHFFFAOYSA-N
XLogP0.81
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 50.81
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-[5-[butan-2-yl(methyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 109375729
3-[5-[ethyl(2-methoxyethyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 76909118
5-chloro-N-[2-(dimethylamino)ethyl]-N-methylpyridine-3-carboxamide
CID 175903314
3-[5-[butan-2-yl(ethyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 76909049
3-(5-ethoxycarbonyl-3-pyridinyl)prop-2-enoic acid
CID 169460847
3-N,5-N-bis(2-hydroxyethyl)-3-N,5-N-dimethylpyridine-3,5-dicarboxamide
CID 22458041
3-[5-[3-(dimethylamino)propylsulfamoyl]-3-pyridinyl]prop-2-enoic acid
CID 76922859
3-[4-[methyl(propyl)carbamoyl]phenyl]prop-2-enoic acid
CID 54971533
N-[3-(dimethylamino)propyl]-5-hydroxy-N-methylpyridine-3-carboxamide
CID 63860357
3-[3-[2-hydroxyethyl(methyl)carbamoyl]phenyl]prop-2-enoic acid
CID 54971727
3-[5-(3-methylsulfanylpropylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 76996670
(E)-3-[5-(2-propan-2-yloxyethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 104765260

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-(dimethylamino)ethyl-methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of 3-[5-[2-(dimethylamino)ethyl-methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid (CID 77004571) is 3-[5-[2-(dimethylamino)ethyl-methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[2-(dimethylamino)ethyl-methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[2-(dimethylamino)ethyl-methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid is CN(C)CCN(C)C(=O)c1cncc(C=CC(=O)O)c1.
What is the InChIKey of 3-[5-[2-(dimethylamino)ethyl-methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid?
The InChIKey is QYIODUSQBZXZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-16(2)6-7-17(3)14(20)12-8-11(9-15-10-12)4-5-13(18)19/h4-5,8-10H,6-7H2,1-3H3,(H,18,19).
What are the key properties of 3-[5-[2-(dimethylamino)ethyl-methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid?
3-[5-[2-(dimethylamino)ethyl-methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid has a molecular weight of 277.32 g/mol, XLogP of 0.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-(dimethylamino)ethyl-methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 77004571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).