ethyl (E)-3-(3,4-dimethylphenyl)-2-[(5-methyl-3-pyridinyl)amino]prop-2-enoate

C19H22N2O2 — CID 141484861

IUPACethyl (E)-3-(3,4-dimethylphenyl)-2-[(5-methyl-3-pyridinyl)amino]prop-2-enoate
SMILESCCOC(=O)/C(=C\c1ccc(C)c(C)c1)Nc1cncc(C)c1
InChIInChI=1S/C19H22N2O2/c1-5-23-19(22)18(21-17-8-13(2)11-20-12-17)10-16-7-6-14(3)15(4)9-16/h6-12,21H,5H2,1-4H3/b18-10+
InChIKeyALGAHLFBGGBSQN-VCHYOVAHSA-N
MW310.40 g/mol
LogP4.02
Rot. Bonds5

About ethyl (E)-3-(3,4-dimethylphenyl)-2-[(5-methyl-3-pyridinyl)amino]prop-2-enoate

ethyl (E)-3-(3,4-dimethylphenyl)-2-[(5-methyl-3-pyridinyl)amino]prop-2-enoate (PubChem CID 141484861) has the molecular formula C19H22N2O2 and a molecular weight of 310.40 g/mol. Its IUPAC name is ethyl (E)-3-(3,4-dimethylphenyl)-2-[(5-methyl-3-pyridinyl)amino]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(3,4-dimethylphenyl)-2-[(5-methyl-3-pyridinyl)amino]prop-2-enoate
PubChem CID141484861
Molecular FormulaC19H22N2O2
Molecular Weight310.40 g/mol
Exact Mass310.17
IUPAC Nameethyl (E)-3-(3,4-dimethylphenyl)-2-[(5-methyl-3-pyridinyl)amino]prop-2-enoate
SMILESCCOC(=O)/C(=C\c1ccc(C)c(C)c1)Nc1cncc(C)c1
InChIInChI=1S/C19H22N2O2/c1-5-23-19(22)18(21-17-8-13(2)11-20-12-17)10-16-7-6-14(3)15(4)9-16/h6-12,21H,5H2,1-4H3/b18-10+
InChIKeyALGAHLFBGGBSQN-VCHYOVAHSA-N
XLogP4.02
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 54.02
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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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(3,4-dimethylphenyl)-2-[(5-methyl-3-pyridinyl)amino]prop-2-enoate?
The IUPAC name of ethyl (E)-3-(3,4-dimethylphenyl)-2-[(5-methyl-3-pyridinyl)amino]prop-2-enoate (CID 141484861) is ethyl (E)-3-(3,4-dimethylphenyl)-2-[(5-methyl-3-pyridinyl)amino]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(3,4-dimethylphenyl)-2-[(5-methyl-3-pyridinyl)amino]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(3,4-dimethylphenyl)-2-[(5-methyl-3-pyridinyl)amino]prop-2-enoate is CCOC(=O)/C(=C\c1ccc(C)c(C)c1)Nc1cncc(C)c1.
What is the InChIKey of ethyl (E)-3-(3,4-dimethylphenyl)-2-[(5-methyl-3-pyridinyl)amino]prop-2-enoate?
The InChIKey is ALGAHLFBGGBSQN-VCHYOVAHSA-N. The full InChI is InChI=1S/C19H22N2O2/c1-5-23-19(22)18(21-17-8-13(2)11-20-12-17)10-16-7-6-14(3)15(4)9-16/h6-12,21H,5H2,1-4H3/b18-10+.
What are the key properties of ethyl (E)-3-(3,4-dimethylphenyl)-2-[(5-methyl-3-pyridinyl)amino]prop-2-enoate?
ethyl (E)-3-(3,4-dimethylphenyl)-2-[(5-methyl-3-pyridinyl)amino]prop-2-enoate has a molecular weight of 310.40 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(3,4-dimethylphenyl)-2-[(5-methyl-3-pyridinyl)amino]prop-2-enoate is sourced from PubChem (CID 141484861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).