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

C15H22N2O2 — CID 80633392

IUPAC(E)-3-[5-methyl-6-[propan-2-yl(propyl)amino]-3-pyridinyl]prop-2-enoic acid
SMILESCCCN(c1ncc(/C=C/C(=O)O)cc1C)C(C)C
InChIInChI=1S/C15H22N2O2/c1-5-8-17(11(2)3)15-12(4)9-13(10-16-15)6-7-14(18)19/h6-7,9-11H,5,8H2,1-4H3,(H,18,19)/b7-6+
InChIKeyRETHTCXWPMLQML-VOTSOKGWSA-N
MW262.35 g/mol
LogP3.11
Rot. Bonds6

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

(E)-3-[5-methyl-6-[propan-2-yl(propyl)amino]-3-pyridinyl]prop-2-enoic acid (PubChem CID 80633392) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is (E)-3-[5-methyl-6-[propan-2-yl(propyl)amino]-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-methyl-6-[propan-2-yl(propyl)amino]-3-pyridinyl]prop-2-enoic acid
PubChem CID80633392
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name(E)-3-[5-methyl-6-[propan-2-yl(propyl)amino]-3-pyridinyl]prop-2-enoic acid
SMILESCCCN(c1ncc(/C=C/C(=O)O)cc1C)C(C)C
InChIInChI=1S/C15H22N2O2/c1-5-8-17(11(2)3)15-12(4)9-13(10-16-15)6-7-14(18)19/h6-7,9-11H,5,8H2,1-4H3,(H,18,19)/b7-6+
InChIKeyRETHTCXWPMLQML-VOTSOKGWSA-N
XLogP3.11
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 ≤ 53.11
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-methyl-6-[propan-2-yl(propyl)amino]-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-methyl-6-[propan-2-yl(propyl)amino]-3-pyridinyl]prop-2-enoic acid (CID 80633392) is (E)-3-[5-methyl-6-[propan-2-yl(propyl)amino]-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-methyl-6-[propan-2-yl(propyl)amino]-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-methyl-6-[propan-2-yl(propyl)amino]-3-pyridinyl]prop-2-enoic acid is CCCN(c1ncc(/C=C/C(=O)O)cc1C)C(C)C.
What is the InChIKey of (E)-3-[5-methyl-6-[propan-2-yl(propyl)amino]-3-pyridinyl]prop-2-enoic acid?
The InChIKey is RETHTCXWPMLQML-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-5-8-17(11(2)3)15-12(4)9-13(10-16-15)6-7-14(18)19/h6-7,9-11H,5,8H2,1-4H3,(H,18,19)/b7-6+.
What are the key properties of (E)-3-[5-methyl-6-[propan-2-yl(propyl)amino]-3-pyridinyl]prop-2-enoic acid?
(E)-3-[5-methyl-6-[propan-2-yl(propyl)amino]-3-pyridinyl]prop-2-enoic acid has a molecular weight of 262.35 g/mol, XLogP of 3.11, 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-[propan-2-yl(propyl)amino]-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 80633392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).