sodium (E)-2-cyano-3-(2-methoxy-4-piperidin-1-ylphenyl)prop-2-enoate

C16H17N2NaO3 — CID 122179538

IUPACsodium (E)-2-cyano-3-(2-methoxy-4-piperidin-1-ylphenyl)prop-2-enoate
SMILESCOc1cc(N2CCCCC2)ccc1/C=C(\C#N)C(=O)[O-].[Na+]
InChIInChI=1S/C16H18N2O3.Na/c1-21-15-10-14(18-7-3-2-4-8-18)6-5-12(15)9-13(11-17)16(19)20;/h5-6,9-10H,2-4,7-8H2,1H3,(H,19,20);/q;+1/p-1/b13-9+;
InChIKeyRNXYKIBDVBCFMF-KJEVSKRMSA-M
MW308.31 g/mol
LogP-1.65
Rot. Bonds4

About sodium (E)-2-cyano-3-(2-methoxy-4-piperidin-1-ylphenyl)prop-2-enoate

sodium (E)-2-cyano-3-(2-methoxy-4-piperidin-1-ylphenyl)prop-2-enoate (PubChem CID 122179538) has the molecular formula C16H17N2NaO3 and a molecular weight of 308.31 g/mol. Its IUPAC name is sodium (E)-2-cyano-3-(2-methoxy-4-piperidin-1-ylphenyl)prop-2-enoate.

Molecular Properties

Compound Namesodium (E)-2-cyano-3-(2-methoxy-4-piperidin-1-ylphenyl)prop-2-enoate
PubChem CID122179538
Molecular FormulaC16H17N2NaO3
Molecular Weight308.31 g/mol
Exact Mass308.11
IUPAC Namesodium (E)-2-cyano-3-(2-methoxy-4-piperidin-1-ylphenyl)prop-2-enoate
SMILESCOc1cc(N2CCCCC2)ccc1/C=C(\C#N)C(=O)[O-].[Na+]
InChIInChI=1S/C16H18N2O3.Na/c1-21-15-10-14(18-7-3-2-4-8-18)6-5-12(15)9-13(11-17)16(19)20;/h5-6,9-10H,2-4,7-8H2,1H3,(H,19,20);/q;+1/p-1/b13-9+;
InChIKeyRNXYKIBDVBCFMF-KJEVSKRMSA-M
XLogP-1.65
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.31
LogP ≤ 5-1.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', '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 sodium (E)-2-cyano-3-(2-methoxy-4-piperidin-1-ylphenyl)prop-2-enoate?
The IUPAC name of sodium (E)-2-cyano-3-(2-methoxy-4-piperidin-1-ylphenyl)prop-2-enoate (CID 122179538) is sodium (E)-2-cyano-3-(2-methoxy-4-piperidin-1-ylphenyl)prop-2-enoate.
What is the SMILES notation for sodium (E)-2-cyano-3-(2-methoxy-4-piperidin-1-ylphenyl)prop-2-enoate?
The canonical SMILES for sodium (E)-2-cyano-3-(2-methoxy-4-piperidin-1-ylphenyl)prop-2-enoate is COc1cc(N2CCCCC2)ccc1/C=C(\C#N)C(=O)[O-].[Na+].
What is the InChIKey of sodium (E)-2-cyano-3-(2-methoxy-4-piperidin-1-ylphenyl)prop-2-enoate?
The InChIKey is RNXYKIBDVBCFMF-KJEVSKRMSA-M. The full InChI is InChI=1S/C16H18N2O3.Na/c1-21-15-10-14(18-7-3-2-4-8-18)6-5-12(15)9-13(11-17)16(19)20;/h5-6,9-10H,2-4,7-8H2,1H3,(H,19,20);/q;+1/p-1/b13-9+;.
What are the key properties of sodium (E)-2-cyano-3-(2-methoxy-4-piperidin-1-ylphenyl)prop-2-enoate?
sodium (E)-2-cyano-3-(2-methoxy-4-piperidin-1-ylphenyl)prop-2-enoate has a molecular weight of 308.31 g/mol, XLogP of -1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (E)-2-cyano-3-(2-methoxy-4-piperidin-1-ylphenyl)prop-2-enoate is sourced from PubChem (CID 122179538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).