ethyl (E)-3-[4-[[2-[methyl(pentan-2-yl)amino]acetyl]amino]phenyl]prop-2-enoate

C19H28N2O3 — CID 46444897

IUPACethyl (E)-3-[4-[[2-[methyl(pentan-2-yl)amino]acetyl]amino]phenyl]prop-2-enoate
SMILESCCCC(C)N(C)CC(=O)Nc1ccc(/C=C/C(=O)OCC)cc1
InChIInChI=1S/C19H28N2O3/c1-5-7-15(3)21(4)14-18(22)20-17-11-8-16(9-12-17)10-13-19(23)24-6-2/h8-13,15H,5-7,14H2,1-4H3,(H,20,22)/b13-10+
InChIKeyHZSLJEXGKZUTJU-JLHYYAGUSA-N
MW332.44 g/mol
LogP3.32
Rot. Bonds9

About ethyl (E)-3-[4-[[2-[methyl(pentan-2-yl)amino]acetyl]amino]phenyl]prop-2-enoate

ethyl (E)-3-[4-[[2-[methyl(pentan-2-yl)amino]acetyl]amino]phenyl]prop-2-enoate (PubChem CID 46444897) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is ethyl (E)-3-[4-[[2-[methyl(pentan-2-yl)amino]acetyl]amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[[2-[methyl(pentan-2-yl)amino]acetyl]amino]phenyl]prop-2-enoate
PubChem CID46444897
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Nameethyl (E)-3-[4-[[2-[methyl(pentan-2-yl)amino]acetyl]amino]phenyl]prop-2-enoate
SMILESCCCC(C)N(C)CC(=O)Nc1ccc(/C=C/C(=O)OCC)cc1
InChIInChI=1S/C19H28N2O3/c1-5-7-15(3)21(4)14-18(22)20-17-11-8-16(9-12-17)10-13-19(23)24-6-2/h8-13,15H,5-7,14H2,1-4H3,(H,20,22)/b13-10+
InChIKeyHZSLJEXGKZUTJU-JLHYYAGUSA-N
XLogP3.32
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.32
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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[[2-[methyl(pentan-2-yl)amino]acetyl]amino]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[[2-[methyl(pentan-2-yl)amino]acetyl]amino]phenyl]prop-2-enoate (CID 46444897) is ethyl (E)-3-[4-[[2-[methyl(pentan-2-yl)amino]acetyl]amino]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[[2-[methyl(pentan-2-yl)amino]acetyl]amino]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[[2-[methyl(pentan-2-yl)amino]acetyl]amino]phenyl]prop-2-enoate is CCCC(C)N(C)CC(=O)Nc1ccc(/C=C/C(=O)OCC)cc1.
What is the InChIKey of ethyl (E)-3-[4-[[2-[methyl(pentan-2-yl)amino]acetyl]amino]phenyl]prop-2-enoate?
The InChIKey is HZSLJEXGKZUTJU-JLHYYAGUSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-5-7-15(3)21(4)14-18(22)20-17-11-8-16(9-12-17)10-13-19(23)24-6-2/h8-13,15H,5-7,14H2,1-4H3,(H,20,22)/b13-10+.
What are the key properties of ethyl (E)-3-[4-[[2-[methyl(pentan-2-yl)amino]acetyl]amino]phenyl]prop-2-enoate?
ethyl (E)-3-[4-[[2-[methyl(pentan-2-yl)amino]acetyl]amino]phenyl]prop-2-enoate has a molecular weight of 332.44 g/mol, XLogP of 3.32, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[[2-[methyl(pentan-2-yl)amino]acetyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 46444897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).