ethyl 2-[(6-cyanoiminocyclohexa-2,4-dien-1-yl)-(3-methylbut-2-enyl)amino]acetate

C16H21N3O2 — CID 141083277

IUPACethyl 2-[(6-cyanoiminocyclohexa-2,4-dien-1-yl)-(3-methylbut-2-enyl)amino]acetate
SMILESCCOC(=O)CN(CC=C(C)C)C1C=CC=C/C1=N\C#N
InChIInChI=1S/C16H21N3O2/c1-4-21-16(20)11-19(10-9-13(2)3)15-8-6-5-7-14(15)18-12-17/h5-9,15H,4,10-11H2,1-3H3/b18-14+
InChIKeyRSRSWQLYPONMSK-NBVRZTHBSA-N
MW287.36 g/mol
LogP2.23
Rot. Bonds6

About ethyl 2-[(6-cyanoiminocyclohexa-2,4-dien-1-yl)-(3-methylbut-2-enyl)amino]acetate

ethyl 2-[(6-cyanoiminocyclohexa-2,4-dien-1-yl)-(3-methylbut-2-enyl)amino]acetate (PubChem CID 141083277) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is ethyl 2-[(6-cyanoiminocyclohexa-2,4-dien-1-yl)-(3-methylbut-2-enyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[(6-cyanoiminocyclohexa-2,4-dien-1-yl)-(3-methylbut-2-enyl)amino]acetate
PubChem CID141083277
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Nameethyl 2-[(6-cyanoiminocyclohexa-2,4-dien-1-yl)-(3-methylbut-2-enyl)amino]acetate
SMILESCCOC(=O)CN(CC=C(C)C)C1C=CC=C/C1=N\C#N
InChIInChI=1S/C16H21N3O2/c1-4-21-16(20)11-19(10-9-13(2)3)15-8-6-5-7-14(15)18-12-17/h5-9,15H,4,10-11H2,1-3H3/b18-14+
InChIKeyRSRSWQLYPONMSK-NBVRZTHBSA-N
XLogP2.23
TPSA65.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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ethyl 2-[acetyl(2,2-dicyanoethenyl)amino]acetate
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ethyl 2-[ethyl(piperidin-4-yl)amino]acetate
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ethyl 2-(2-cyano-N-cyclopropyl-4-methylanilino)acetate
CID 107927296
ethyl 2-(dimethylamino)acetate;hydrochloride
CID 86629091
ethyl 2-(2-cyano-N-cyclopropyl-3-fluoroanilino)acetate
CID 62005740
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CID 63300317

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(6-cyanoiminocyclohexa-2,4-dien-1-yl)-(3-methylbut-2-enyl)amino]acetate?
The IUPAC name of ethyl 2-[(6-cyanoiminocyclohexa-2,4-dien-1-yl)-(3-methylbut-2-enyl)amino]acetate (CID 141083277) is ethyl 2-[(6-cyanoiminocyclohexa-2,4-dien-1-yl)-(3-methylbut-2-enyl)amino]acetate.
What is the SMILES notation for ethyl 2-[(6-cyanoiminocyclohexa-2,4-dien-1-yl)-(3-methylbut-2-enyl)amino]acetate?
The canonical SMILES for ethyl 2-[(6-cyanoiminocyclohexa-2,4-dien-1-yl)-(3-methylbut-2-enyl)amino]acetate is CCOC(=O)CN(CC=C(C)C)C1C=CC=C/C1=N\C#N.
What is the InChIKey of ethyl 2-[(6-cyanoiminocyclohexa-2,4-dien-1-yl)-(3-methylbut-2-enyl)amino]acetate?
The InChIKey is RSRSWQLYPONMSK-NBVRZTHBSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-4-21-16(20)11-19(10-9-13(2)3)15-8-6-5-7-14(15)18-12-17/h5-9,15H,4,10-11H2,1-3H3/b18-14+.
What are the key properties of ethyl 2-[(6-cyanoiminocyclohexa-2,4-dien-1-yl)-(3-methylbut-2-enyl)amino]acetate?
ethyl 2-[(6-cyanoiminocyclohexa-2,4-dien-1-yl)-(3-methylbut-2-enyl)amino]acetate has a molecular weight of 287.36 g/mol, XLogP of 2.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(6-cyanoiminocyclohexa-2,4-dien-1-yl)-(3-methylbut-2-enyl)amino]acetate is sourced from PubChem (CID 141083277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).