butyl (E)-3-[2-(2,2-dimethylpropanoylamino)-6-methoxy-3-pyridinyl]prop-2-enoate

C18H26N2O4 — CID 58001729

IUPACbutyl (E)-3-[2-(2,2-dimethylpropanoylamino)-6-methoxy-3-pyridinyl]prop-2-enoate
SMILESCCCCOC(=O)/C=C/c1ccc(OC)nc1NC(=O)C(C)(C)C
InChIInChI=1S/C18H26N2O4/c1-6-7-12-24-15(21)11-9-13-8-10-14(23-5)19-16(13)20-17(22)18(2,3)4/h8-11H,6-7,12H2,1-5H3,(H,19,20,22)/b11-9+
InChIKeyXUECDHSOPGFZRO-PKNBQFBNSA-N
MW334.42 g/mol
LogP3.43
Rot. Bonds7

About butyl (E)-3-[2-(2,2-dimethylpropanoylamino)-6-methoxy-3-pyridinyl]prop-2-enoate

butyl (E)-3-[2-(2,2-dimethylpropanoylamino)-6-methoxy-3-pyridinyl]prop-2-enoate (PubChem CID 58001729) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is butyl (E)-3-[2-(2,2-dimethylpropanoylamino)-6-methoxy-3-pyridinyl]prop-2-enoate.

Molecular Properties

Compound Namebutyl (E)-3-[2-(2,2-dimethylpropanoylamino)-6-methoxy-3-pyridinyl]prop-2-enoate
PubChem CID58001729
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Namebutyl (E)-3-[2-(2,2-dimethylpropanoylamino)-6-methoxy-3-pyridinyl]prop-2-enoate
SMILESCCCCOC(=O)/C=C/c1ccc(OC)nc1NC(=O)C(C)(C)C
InChIInChI=1S/C18H26N2O4/c1-6-7-12-24-15(21)11-9-13-8-10-14(23-5)19-16(13)20-17(22)18(2,3)4/h8-11H,6-7,12H2,1-5H3,(H,19,20,22)/b11-9+
InChIKeyXUECDHSOPGFZRO-PKNBQFBNSA-N
XLogP3.43
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl (E)-3-[2-(2,2-dimethylpropanoylamino)-6-methoxy-3-pyridinyl]prop-2-enoate?
The IUPAC name of butyl (E)-3-[2-(2,2-dimethylpropanoylamino)-6-methoxy-3-pyridinyl]prop-2-enoate (CID 58001729) is butyl (E)-3-[2-(2,2-dimethylpropanoylamino)-6-methoxy-3-pyridinyl]prop-2-enoate.
What is the SMILES notation for butyl (E)-3-[2-(2,2-dimethylpropanoylamino)-6-methoxy-3-pyridinyl]prop-2-enoate?
The canonical SMILES for butyl (E)-3-[2-(2,2-dimethylpropanoylamino)-6-methoxy-3-pyridinyl]prop-2-enoate is CCCCOC(=O)/C=C/c1ccc(OC)nc1NC(=O)C(C)(C)C.
What is the InChIKey of butyl (E)-3-[2-(2,2-dimethylpropanoylamino)-6-methoxy-3-pyridinyl]prop-2-enoate?
The InChIKey is XUECDHSOPGFZRO-PKNBQFBNSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-6-7-12-24-15(21)11-9-13-8-10-14(23-5)19-16(13)20-17(22)18(2,3)4/h8-11H,6-7,12H2,1-5H3,(H,19,20,22)/b11-9+.
What are the key properties of butyl (E)-3-[2-(2,2-dimethylpropanoylamino)-6-methoxy-3-pyridinyl]prop-2-enoate?
butyl (E)-3-[2-(2,2-dimethylpropanoylamino)-6-methoxy-3-pyridinyl]prop-2-enoate has a molecular weight of 334.42 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (E)-3-[2-(2,2-dimethylpropanoylamino)-6-methoxy-3-pyridinyl]prop-2-enoate is sourced from PubChem (CID 58001729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).