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

C15H18ClN3O3 — CID 11001843

IUPAC2-ethoxyethyl (Z)-3-[(6-chloro-3-pyridinyl)methylamino]-2-cyanobut-2-enoate
SMILESCCOCCOC(=O)/C(C#N)=C(/C)NCc1ccc(Cl)nc1
InChIInChI=1S/C15H18ClN3O3/c1-3-21-6-7-22-15(20)13(8-17)11(2)18-9-12-4-5-14(16)19-10-12/h4-5,10,18H,3,6-7,9H2,1-2H3/b13-11-
InChIKeyAEVQUYVAOZAUKT-QBFSEMIESA-N
MW323.78 g/mol
LogP2.20
Rot. Bonds8

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

2-ethoxyethyl (Z)-3-[(6-chloro-3-pyridinyl)methylamino]-2-cyanobut-2-enoate (PubChem CID 11001843) has the molecular formula C15H18ClN3O3 and a molecular weight of 323.78 g/mol. Its IUPAC name is 2-ethoxyethyl (Z)-3-[(6-chloro-3-pyridinyl)methylamino]-2-cyanobut-2-enoate.

Molecular Properties

Compound Name2-ethoxyethyl (Z)-3-[(6-chloro-3-pyridinyl)methylamino]-2-cyanobut-2-enoate
PubChem CID11001843
Molecular FormulaC15H18ClN3O3
Molecular Weight323.78 g/mol
Exact Mass323.10
IUPAC Name2-ethoxyethyl (Z)-3-[(6-chloro-3-pyridinyl)methylamino]-2-cyanobut-2-enoate
SMILESCCOCCOC(=O)/C(C#N)=C(/C)NCc1ccc(Cl)nc1
InChIInChI=1S/C15H18ClN3O3/c1-3-21-6-7-22-15(20)13(8-17)11(2)18-9-12-4-5-14(16)19-10-12/h4-5,10,18H,3,6-7,9H2,1-2H3/b13-11-
InChIKeyAEVQUYVAOZAUKT-QBFSEMIESA-N
XLogP2.20
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.78
LogP ≤ 52.20
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-cyanobut-2-enoate?
The IUPAC name of 2-ethoxyethyl (Z)-3-[(6-chloro-3-pyridinyl)methylamino]-2-cyanobut-2-enoate (CID 11001843) is 2-ethoxyethyl (Z)-3-[(6-chloro-3-pyridinyl)methylamino]-2-cyanobut-2-enoate.
What is the SMILES notation for 2-ethoxyethyl (Z)-3-[(6-chloro-3-pyridinyl)methylamino]-2-cyanobut-2-enoate?
The canonical SMILES for 2-ethoxyethyl (Z)-3-[(6-chloro-3-pyridinyl)methylamino]-2-cyanobut-2-enoate is CCOCCOC(=O)/C(C#N)=C(/C)NCc1ccc(Cl)nc1.
What is the InChIKey of 2-ethoxyethyl (Z)-3-[(6-chloro-3-pyridinyl)methylamino]-2-cyanobut-2-enoate?
The InChIKey is AEVQUYVAOZAUKT-QBFSEMIESA-N. The full InChI is InChI=1S/C15H18ClN3O3/c1-3-21-6-7-22-15(20)13(8-17)11(2)18-9-12-4-5-14(16)19-10-12/h4-5,10,18H,3,6-7,9H2,1-2H3/b13-11-.
What are the key properties of 2-ethoxyethyl (Z)-3-[(6-chloro-3-pyridinyl)methylamino]-2-cyanobut-2-enoate?
2-ethoxyethyl (Z)-3-[(6-chloro-3-pyridinyl)methylamino]-2-cyanobut-2-enoate has a molecular weight of 323.78 g/mol, XLogP of 2.20, 8 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-cyanobut-2-enoate is sourced from PubChem (CID 11001843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).