(E)-3-[5-methyl-6-[methyl(oxan-4-yl)amino]-3-pyridinyl]prop-2-enoic acid

C15H20N2O3 — CID 80633850

IUPAC(E)-3-[5-methyl-6-[methyl(oxan-4-yl)amino]-3-pyridinyl]prop-2-enoic acid
SMILESCc1cc(/C=C/C(=O)O)cnc1N(C)C1CCOCC1
InChIInChI=1S/C15H20N2O3/c1-11-9-12(3-4-14(18)19)10-16-15(11)17(2)13-5-7-20-8-6-13/h3-4,9-10,13H,5-8H2,1-2H3,(H,18,19)/b4-3+
InChIKeyXALJBFANZLHALF-ONEGZZNKSA-N
MW276.34 g/mol
LogP2.10
Rot. Bonds4

About (E)-3-[5-methyl-6-[methyl(oxan-4-yl)amino]-3-pyridinyl]prop-2-enoic acid

(E)-3-[5-methyl-6-[methyl(oxan-4-yl)amino]-3-pyridinyl]prop-2-enoic acid (PubChem CID 80633850) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is (E)-3-[5-methyl-6-[methyl(oxan-4-yl)amino]-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-methyl-6-[methyl(oxan-4-yl)amino]-3-pyridinyl]prop-2-enoic acid
PubChem CID80633850
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name(E)-3-[5-methyl-6-[methyl(oxan-4-yl)amino]-3-pyridinyl]prop-2-enoic acid
SMILESCc1cc(/C=C/C(=O)O)cnc1N(C)C1CCOCC1
InChIInChI=1S/C15H20N2O3/c1-11-9-12(3-4-14(18)19)10-16-15(11)17(2)13-5-7-20-8-6-13/h3-4,9-10,13H,5-8H2,1-2H3,(H,18,19)/b4-3+
InChIKeyXALJBFANZLHALF-ONEGZZNKSA-N
XLogP2.10
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.10
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

5-methyl-6-[methyl(oxan-4-yl)amino]pyridine-3-carboxylic acid
CID 80632758
(E)-3-[3-methyl-4-[methyl(oxolan-3-yl)amino]phenyl]prop-2-enoic acid
CID 82742260
(E)-3-[3-fluoro-5-[methyl(oxan-4-yl)amino]phenyl]prop-2-enoic acid
CID 106531430
(E)-3-[5-methyl-6-[methyl(2-methylbutyl)amino]-3-pyridinyl]prop-2-enoic acid
CID 80633098
(E)-3-[6-[2-(cyclopropylmethoxy)ethyl-methylamino]-5-methyl-3-pyridinyl]prop-2-enoic acid
CID 80637834
(E)-3-[5-methyl-6-[propan-2-yl(propyl)amino]-3-pyridinyl]prop-2-enoic acid
CID 80633392
(E)-4-[6-[methyl(oxan-4-yl)amino]-3-pyridinyl]-2-oxobut-3-enoic acid
CID 126742876
(E)-3-[6-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]-5-methyl-3-pyridinyl]prop-2-enoic acid
CID 80636611
(E)-3-[6-[cyclopropyl(methyl)amino]-3-pyridinyl]prop-2-enoic acid
CID 80633919
5-amino-6-[methyl(oxan-4-yl)amino]pyridine-3-carboxylic acid
CID 81439658
ethyl (E)-4-[2-[methyl(oxan-4-yl)amino]pyrimidin-5-yl]-2-oxobut-3-enoate
CID 126763891
(E)-3-[6-[ethyl(2-methoxyethyl)amino]-5-methyl-3-pyridinyl]prop-2-enoic acid
CID 80633399

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-methyl-6-[methyl(oxan-4-yl)amino]-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-methyl-6-[methyl(oxan-4-yl)amino]-3-pyridinyl]prop-2-enoic acid (CID 80633850) is (E)-3-[5-methyl-6-[methyl(oxan-4-yl)amino]-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-methyl-6-[methyl(oxan-4-yl)amino]-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-methyl-6-[methyl(oxan-4-yl)amino]-3-pyridinyl]prop-2-enoic acid is Cc1cc(/C=C/C(=O)O)cnc1N(C)C1CCOCC1.
What is the InChIKey of (E)-3-[5-methyl-6-[methyl(oxan-4-yl)amino]-3-pyridinyl]prop-2-enoic acid?
The InChIKey is XALJBFANZLHALF-ONEGZZNKSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-11-9-12(3-4-14(18)19)10-16-15(11)17(2)13-5-7-20-8-6-13/h3-4,9-10,13H,5-8H2,1-2H3,(H,18,19)/b4-3+.
What are the key properties of (E)-3-[5-methyl-6-[methyl(oxan-4-yl)amino]-3-pyridinyl]prop-2-enoic acid?
(E)-3-[5-methyl-6-[methyl(oxan-4-yl)amino]-3-pyridinyl]prop-2-enoic acid has a molecular weight of 276.34 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-methyl-6-[methyl(oxan-4-yl)amino]-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 80633850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).