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

C17H22ClN3O3 — CID 11810290

IUPAC2-ethoxyethyl (Z)-3-[(6-chloro-3-pyridinyl)methylamino]-2-cyano-4-methylpent-2-enoate
SMILESCCOCCOC(=O)/C(C#N)=C(\NCc1ccc(Cl)nc1)C(C)C
InChIInChI=1S/C17H22ClN3O3/c1-4-23-7-8-24-17(22)14(9-19)16(12(2)3)21-11-13-5-6-15(18)20-10-13/h5-6,10,12,21H,4,7-8,11H2,1-3H3/b16-14-
InChIKeyHDYBWDUHDOKCFP-PEZBUJJGSA-N
MW351.83 g/mol
LogP2.84
Rot. Bonds9

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

2-ethoxyethyl (Z)-3-[(6-chloro-3-pyridinyl)methylamino]-2-cyano-4-methylpent-2-enoate (PubChem CID 11810290) has the molecular formula C17H22ClN3O3 and a molecular weight of 351.83 g/mol. Its IUPAC name is 2-ethoxyethyl (Z)-3-[(6-chloro-3-pyridinyl)methylamino]-2-cyano-4-methylpent-2-enoate.

Molecular Properties

Compound Name2-ethoxyethyl (Z)-3-[(6-chloro-3-pyridinyl)methylamino]-2-cyano-4-methylpent-2-enoate
PubChem CID11810290
Molecular FormulaC17H22ClN3O3
Molecular Weight351.83 g/mol
Exact Mass351.13
IUPAC Name2-ethoxyethyl (Z)-3-[(6-chloro-3-pyridinyl)methylamino]-2-cyano-4-methylpent-2-enoate
SMILESCCOCCOC(=O)/C(C#N)=C(\NCc1ccc(Cl)nc1)C(C)C
InChIInChI=1S/C17H22ClN3O3/c1-4-23-7-8-24-17(22)14(9-19)16(12(2)3)21-11-13-5-6-15(18)20-10-13/h5-6,10,12,21H,4,7-8,11H2,1-3H3/b16-14-
InChIKeyHDYBWDUHDOKCFP-PEZBUJJGSA-N
XLogP2.84
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.83
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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)-3-[(6-chloro-3-pyridinyl)methylamino]-2-cyano-4-methylpent-2-enoate?
The IUPAC name of 2-ethoxyethyl (Z)-3-[(6-chloro-3-pyridinyl)methylamino]-2-cyano-4-methylpent-2-enoate (CID 11810290) is 2-ethoxyethyl (Z)-3-[(6-chloro-3-pyridinyl)methylamino]-2-cyano-4-methylpent-2-enoate.
What is the SMILES notation for 2-ethoxyethyl (Z)-3-[(6-chloro-3-pyridinyl)methylamino]-2-cyano-4-methylpent-2-enoate?
The canonical SMILES for 2-ethoxyethyl (Z)-3-[(6-chloro-3-pyridinyl)methylamino]-2-cyano-4-methylpent-2-enoate is CCOCCOC(=O)/C(C#N)=C(\NCc1ccc(Cl)nc1)C(C)C.
What is the InChIKey of 2-ethoxyethyl (Z)-3-[(6-chloro-3-pyridinyl)methylamino]-2-cyano-4-methylpent-2-enoate?
The InChIKey is HDYBWDUHDOKCFP-PEZBUJJGSA-N. The full InChI is InChI=1S/C17H22ClN3O3/c1-4-23-7-8-24-17(22)14(9-19)16(12(2)3)21-11-13-5-6-15(18)20-10-13/h5-6,10,12,21H,4,7-8,11H2,1-3H3/b16-14-.
What are the key properties of 2-ethoxyethyl (Z)-3-[(6-chloro-3-pyridinyl)methylamino]-2-cyano-4-methylpent-2-enoate?
2-ethoxyethyl (Z)-3-[(6-chloro-3-pyridinyl)methylamino]-2-cyano-4-methylpent-2-enoate has a molecular weight of 351.83 g/mol, XLogP of 2.84, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl (Z)-3-[(6-chloro-3-pyridinyl)methylamino]-2-cyano-4-methylpent-2-enoate is sourced from PubChem (CID 11810290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).