2-ethoxyethyl (Z)-3-[(6-chloro-3-pyridinyl)methylamino]-2-cyanopent-2-enoate

C16H20ClN3O3 — CID 11035122

IUPAC2-ethoxyethyl (Z)-3-[(6-chloro-3-pyridinyl)methylamino]-2-cyanopent-2-enoate
SMILESCCOCCOC(=O)/C(C#N)=C(/CC)NCc1ccc(Cl)nc1
InChIInChI=1S/C16H20ClN3O3/c1-3-14(19-10-12-5-6-15(17)20-11-12)13(9-18)16(21)23-8-7-22-4-2/h5-6,11,19H,3-4,7-8,10H2,1-2H3/b14-13-
InChIKeyGESZBOUFAGKSNF-YPKPFQOOSA-N
MW337.81 g/mol
LogP2.59
Rot. Bonds9

About 2-ethoxyethyl (Z)-3-[(6-chloro-3-pyridinyl)methylamino]-2-cyanopent-2-enoate

2-ethoxyethyl (Z)-3-[(6-chloro-3-pyridinyl)methylamino]-2-cyanopent-2-enoate (PubChem CID 11035122) has the molecular formula C16H20ClN3O3 and a molecular weight of 337.81 g/mol. Its IUPAC name is 2-ethoxyethyl (Z)-3-[(6-chloro-3-pyridinyl)methylamino]-2-cyanopent-2-enoate.

Molecular Properties

Compound Name2-ethoxyethyl (Z)-3-[(6-chloro-3-pyridinyl)methylamino]-2-cyanopent-2-enoate
PubChem CID11035122
Molecular FormulaC16H20ClN3O3
Molecular Weight337.81 g/mol
Exact Mass337.12
IUPAC Name2-ethoxyethyl (Z)-3-[(6-chloro-3-pyridinyl)methylamino]-2-cyanopent-2-enoate
SMILESCCOCCOC(=O)/C(C#N)=C(/CC)NCc1ccc(Cl)nc1
InChIInChI=1S/C16H20ClN3O3/c1-3-14(19-10-12-5-6-15(17)20-11-12)13(9-18)16(21)23-8-7-22-4-2/h5-6,11,19H,3-4,7-8,10H2,1-2H3/b14-13-
InChIKeyGESZBOUFAGKSNF-YPKPFQOOSA-N
XLogP2.59
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.81
LogP ≤ 52.59
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'}

Analyze 2-ethoxyethyl (Z)-3-[(6-chloro-3-pyridinyl)methylamino]-2-cyanopent-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl (Z)-3-[(6-chloro-3-pyridinyl)methylamino]-2-cyanopent-2-enoate?
The IUPAC name of 2-ethoxyethyl (Z)-3-[(6-chloro-3-pyridinyl)methylamino]-2-cyanopent-2-enoate (CID 11035122) is 2-ethoxyethyl (Z)-3-[(6-chloro-3-pyridinyl)methylamino]-2-cyanopent-2-enoate.
What is the SMILES notation for 2-ethoxyethyl (Z)-3-[(6-chloro-3-pyridinyl)methylamino]-2-cyanopent-2-enoate?
The canonical SMILES for 2-ethoxyethyl (Z)-3-[(6-chloro-3-pyridinyl)methylamino]-2-cyanopent-2-enoate is CCOCCOC(=O)/C(C#N)=C(/CC)NCc1ccc(Cl)nc1.
What is the InChIKey of 2-ethoxyethyl (Z)-3-[(6-chloro-3-pyridinyl)methylamino]-2-cyanopent-2-enoate?
The InChIKey is GESZBOUFAGKSNF-YPKPFQOOSA-N. The full InChI is InChI=1S/C16H20ClN3O3/c1-3-14(19-10-12-5-6-15(17)20-11-12)13(9-18)16(21)23-8-7-22-4-2/h5-6,11,19H,3-4,7-8,10H2,1-2H3/b14-13-.
What are the key properties of 2-ethoxyethyl (Z)-3-[(6-chloro-3-pyridinyl)methylamino]-2-cyanopent-2-enoate?
2-ethoxyethyl (Z)-3-[(6-chloro-3-pyridinyl)methylamino]-2-cyanopent-2-enoate has a molecular weight of 337.81 g/mol, XLogP of 2.59, 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-cyanopent-2-enoate is sourced from PubChem (CID 11035122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).