ethyl (Z)-2-amino-4-cyano-4-(cyclohexen-1-yl)-2-(3-methoxyphenyl)but-3-enoate

C20H24N2O3 — CID 67702232

IUPACethyl (Z)-2-amino-4-cyano-4-(cyclohexen-1-yl)-2-(3-methoxyphenyl)but-3-enoate
SMILESCCOC(=O)C(N)(/C=C(\C#N)C1=CCCCC1)c1cccc(OC)c1
InChIInChI=1S/C20H24N2O3/c1-3-25-19(23)20(22,17-10-7-11-18(12-17)24-2)13-16(14-21)15-8-5-4-6-9-15/h7-8,10-13H,3-6,9,22H2,1-2H3/b16-13+
InChIKeyQHIVUFILACPMSN-DTQAZKPQSA-N
MW340.42 g/mol
LogP3.36
Rot. Bonds6

About ethyl (Z)-2-amino-4-cyano-4-(cyclohexen-1-yl)-2-(3-methoxyphenyl)but-3-enoate

ethyl (Z)-2-amino-4-cyano-4-(cyclohexen-1-yl)-2-(3-methoxyphenyl)but-3-enoate (PubChem CID 67702232) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is ethyl (Z)-2-amino-4-cyano-4-(cyclohexen-1-yl)-2-(3-methoxyphenyl)but-3-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-amino-4-cyano-4-(cyclohexen-1-yl)-2-(3-methoxyphenyl)but-3-enoate
PubChem CID67702232
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Nameethyl (Z)-2-amino-4-cyano-4-(cyclohexen-1-yl)-2-(3-methoxyphenyl)but-3-enoate
SMILESCCOC(=O)C(N)(/C=C(\C#N)C1=CCCCC1)c1cccc(OC)c1
InChIInChI=1S/C20H24N2O3/c1-3-25-19(23)20(22,17-10-7-11-18(12-17)24-2)13-16(14-21)15-8-5-4-6-9-15/h7-8,10-13H,3-6,9,22H2,1-2H3/b16-13+
InChIKeyQHIVUFILACPMSN-DTQAZKPQSA-N
XLogP3.36
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-amino-4-cyano-4-(cyclohexen-1-yl)-2-(3-methoxyphenyl)but-3-enoate?
The IUPAC name of ethyl (Z)-2-amino-4-cyano-4-(cyclohexen-1-yl)-2-(3-methoxyphenyl)but-3-enoate (CID 67702232) is ethyl (Z)-2-amino-4-cyano-4-(cyclohexen-1-yl)-2-(3-methoxyphenyl)but-3-enoate.
What is the SMILES notation for ethyl (Z)-2-amino-4-cyano-4-(cyclohexen-1-yl)-2-(3-methoxyphenyl)but-3-enoate?
The canonical SMILES for ethyl (Z)-2-amino-4-cyano-4-(cyclohexen-1-yl)-2-(3-methoxyphenyl)but-3-enoate is CCOC(=O)C(N)(/C=C(\C#N)C1=CCCCC1)c1cccc(OC)c1.
What is the InChIKey of ethyl (Z)-2-amino-4-cyano-4-(cyclohexen-1-yl)-2-(3-methoxyphenyl)but-3-enoate?
The InChIKey is QHIVUFILACPMSN-DTQAZKPQSA-N. The full InChI is InChI=1S/C20H24N2O3/c1-3-25-19(23)20(22,17-10-7-11-18(12-17)24-2)13-16(14-21)15-8-5-4-6-9-15/h7-8,10-13H,3-6,9,22H2,1-2H3/b16-13+.
What are the key properties of ethyl (Z)-2-amino-4-cyano-4-(cyclohexen-1-yl)-2-(3-methoxyphenyl)but-3-enoate?
ethyl (Z)-2-amino-4-cyano-4-(cyclohexen-1-yl)-2-(3-methoxyphenyl)but-3-enoate has a molecular weight of 340.42 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-amino-4-cyano-4-(cyclohexen-1-yl)-2-(3-methoxyphenyl)but-3-enoate is sourced from PubChem (CID 67702232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).