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

C15H22N2O2 — CID 80633098

IUPAC(E)-3-[5-methyl-6-[methyl(2-methylbutyl)amino]-3-pyridinyl]prop-2-enoic acid
SMILESCCC(C)CN(C)c1ncc(/C=C/C(=O)O)cc1C
InChIInChI=1S/C15H22N2O2/c1-5-11(2)10-17(4)15-12(3)8-13(9-16-15)6-7-14(18)19/h6-9,11H,5,10H2,1-4H3,(H,18,19)/b7-6+
InChIKeyJIMZRKNPVWHBSP-VOTSOKGWSA-N
MW262.35 g/mol
LogP2.97
Rot. Bonds6

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

(E)-3-[5-methyl-6-[methyl(2-methylbutyl)amino]-3-pyridinyl]prop-2-enoic acid (PubChem CID 80633098) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is (E)-3-[5-methyl-6-[methyl(2-methylbutyl)amino]-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-methyl-6-[methyl(2-methylbutyl)amino]-3-pyridinyl]prop-2-enoic acid
PubChem CID80633098
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name(E)-3-[5-methyl-6-[methyl(2-methylbutyl)amino]-3-pyridinyl]prop-2-enoic acid
SMILESCCC(C)CN(C)c1ncc(/C=C/C(=O)O)cc1C
InChIInChI=1S/C15H22N2O2/c1-5-11(2)10-17(4)15-12(3)8-13(9-16-15)6-7-14(18)19/h6-9,11H,5,10H2,1-4H3,(H,18,19)/b7-6+
InChIKeyJIMZRKNPVWHBSP-VOTSOKGWSA-N
XLogP2.97
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[5-methyl-6-[propan-2-yl(propyl)amino]-3-pyridinyl]prop-2-enoic acid
CID 80633392
(E)-3-[6-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]-5-methyl-3-pyridinyl]prop-2-enoic acid
CID 80636611
(E)-3-[5-methyl-6-[methyl(oxan-4-yl)amino]-3-pyridinyl]prop-2-enoic acid
CID 80633850
(E)-3-[6-[ethyl(2-methoxyethyl)amino]-5-methyl-3-pyridinyl]prop-2-enoic acid
CID 80633399
(E)-3-[6-[2-(cyclopropylmethoxy)ethyl-methylamino]-5-methyl-3-pyridinyl]prop-2-enoic acid
CID 80637834
(E)-3-[6-[methyl(2-methylpropyl)amino]-3-pyridinyl]prop-2-enoic acid
CID 80633616
3-[3-fluoro-5-[[methyl(2-methylbutyl)amino]methyl]phenyl]prop-2-enoic acid
CID 79709722
3-(6-methoxy-5-methyl-3-pyridinyl)prop-2-enoic acid
CID 169460544
(E)-3-[2-[methyl(3-methylbutyl)amino]pyrimidin-5-yl]prop-2-enoic acid
CID 113388412
(E)-3-[5-[butan-2-yl(methyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 109375729
(E)-3-[2-[methyl(2-methylbutyl)amino]-5-nitrophenyl]prop-2-enoic acid
CID 43296135
3-[3,5-dimethyl-4-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid
CID 76905054

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-methyl-6-[methyl(2-methylbutyl)amino]-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-methyl-6-[methyl(2-methylbutyl)amino]-3-pyridinyl]prop-2-enoic acid (CID 80633098) is (E)-3-[5-methyl-6-[methyl(2-methylbutyl)amino]-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-methyl-6-[methyl(2-methylbutyl)amino]-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-methyl-6-[methyl(2-methylbutyl)amino]-3-pyridinyl]prop-2-enoic acid is CCC(C)CN(C)c1ncc(/C=C/C(=O)O)cc1C.
What is the InChIKey of (E)-3-[5-methyl-6-[methyl(2-methylbutyl)amino]-3-pyridinyl]prop-2-enoic acid?
The InChIKey is JIMZRKNPVWHBSP-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-5-11(2)10-17(4)15-12(3)8-13(9-16-15)6-7-14(18)19/h6-9,11H,5,10H2,1-4H3,(H,18,19)/b7-6+.
What are the key properties of (E)-3-[5-methyl-6-[methyl(2-methylbutyl)amino]-3-pyridinyl]prop-2-enoic acid?
(E)-3-[5-methyl-6-[methyl(2-methylbutyl)amino]-3-pyridinyl]prop-2-enoic acid has a molecular weight of 262.35 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-methyl-6-[methyl(2-methylbutyl)amino]-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 80633098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).