2-ethoxyethyl (Z)-2-cyano-3-[[6-(dimethylamino)-3-pyridinyl]methylamino]-4-methylpent-2-enoate

C19H28N4O3 — CID 24770264

IUPAC2-ethoxyethyl (Z)-2-cyano-3-[[6-(dimethylamino)-3-pyridinyl]methylamino]-4-methylpent-2-enoate
SMILESCCOCCOC(=O)/C(C#N)=C(\NCc1ccc(N(C)C)nc1)C(C)C
InChIInChI=1S/C19H28N4O3/c1-6-25-9-10-26-19(24)16(11-20)18(14(2)3)22-13-15-7-8-17(21-12-15)23(4)5/h7-8,12,14,22H,6,9-10,13H2,1-5H3/b18-16-
InChIKeyVJSHBNWVCGBZHM-VLGSPTGOSA-N
MW360.46 g/mol
LogP2.25
Rot. Bonds10

About 2-ethoxyethyl (Z)-2-cyano-3-[[6-(dimethylamino)-3-pyridinyl]methylamino]-4-methylpent-2-enoate

2-ethoxyethyl (Z)-2-cyano-3-[[6-(dimethylamino)-3-pyridinyl]methylamino]-4-methylpent-2-enoate (PubChem CID 24770264) has the molecular formula C19H28N4O3 and a molecular weight of 360.46 g/mol. Its IUPAC name is 2-ethoxyethyl (Z)-2-cyano-3-[[6-(dimethylamino)-3-pyridinyl]methylamino]-4-methylpent-2-enoate.

Molecular Properties

Compound Name2-ethoxyethyl (Z)-2-cyano-3-[[6-(dimethylamino)-3-pyridinyl]methylamino]-4-methylpent-2-enoate
PubChem CID24770264
Molecular FormulaC19H28N4O3
Molecular Weight360.46 g/mol
Exact Mass360.22
IUPAC Name2-ethoxyethyl (Z)-2-cyano-3-[[6-(dimethylamino)-3-pyridinyl]methylamino]-4-methylpent-2-enoate
SMILESCCOCCOC(=O)/C(C#N)=C(\NCc1ccc(N(C)C)nc1)C(C)C
InChIInChI=1S/C19H28N4O3/c1-6-25-9-10-26-19(24)16(11-20)18(14(2)3)22-13-15-7-8-17(21-12-15)23(4)5/h7-8,12,14,22H,6,9-10,13H2,1-5H3/b18-16-
InChIKeyVJSHBNWVCGBZHM-VLGSPTGOSA-N
XLogP2.25
TPSA87.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl (Z)-2-cyano-3-[[6-(dimethylamino)-3-pyridinyl]methylamino]-4-methylpent-2-enoate?
The IUPAC name of 2-ethoxyethyl (Z)-2-cyano-3-[[6-(dimethylamino)-3-pyridinyl]methylamino]-4-methylpent-2-enoate (CID 24770264) is 2-ethoxyethyl (Z)-2-cyano-3-[[6-(dimethylamino)-3-pyridinyl]methylamino]-4-methylpent-2-enoate.
What is the SMILES notation for 2-ethoxyethyl (Z)-2-cyano-3-[[6-(dimethylamino)-3-pyridinyl]methylamino]-4-methylpent-2-enoate?
The canonical SMILES for 2-ethoxyethyl (Z)-2-cyano-3-[[6-(dimethylamino)-3-pyridinyl]methylamino]-4-methylpent-2-enoate is CCOCCOC(=O)/C(C#N)=C(\NCc1ccc(N(C)C)nc1)C(C)C.
What is the InChIKey of 2-ethoxyethyl (Z)-2-cyano-3-[[6-(dimethylamino)-3-pyridinyl]methylamino]-4-methylpent-2-enoate?
The InChIKey is VJSHBNWVCGBZHM-VLGSPTGOSA-N. The full InChI is InChI=1S/C19H28N4O3/c1-6-25-9-10-26-19(24)16(11-20)18(14(2)3)22-13-15-7-8-17(21-12-15)23(4)5/h7-8,12,14,22H,6,9-10,13H2,1-5H3/b18-16-.
What are the key properties of 2-ethoxyethyl (Z)-2-cyano-3-[[6-(dimethylamino)-3-pyridinyl]methylamino]-4-methylpent-2-enoate?
2-ethoxyethyl (Z)-2-cyano-3-[[6-(dimethylamino)-3-pyridinyl]methylamino]-4-methylpent-2-enoate has a molecular weight of 360.46 g/mol, XLogP of 2.25, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl (Z)-2-cyano-3-[[6-(dimethylamino)-3-pyridinyl]methylamino]-4-methylpent-2-enoate is sourced from PubChem (CID 24770264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).