[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate

C17H19IN2O4 — CID 55313433

IUPAC[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate
SMILESCN(C(=O)COC(=O)/C=C/c1ccc(I)o1)C1(C#N)CCCCC1
InChIInChI=1S/C17H19IN2O4/c1-20(17(12-19)9-3-2-4-10-17)15(21)11-23-16(22)8-6-13-5-7-14(18)24-13/h5-8H,2-4,9-11H2,1H3/b8-6+
InChIKeyCVFQKOKQJZGRES-SOFGYWHQSA-N
MW442.25 g/mol
LogP3.13
Rot. Bonds5

About [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate

[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate (PubChem CID 55313433) has the molecular formula C17H19IN2O4 and a molecular weight of 442.25 g/mol. Its IUPAC name is [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate
PubChem CID55313433
Molecular FormulaC17H19IN2O4
Molecular Weight442.25 g/mol
Exact Mass442.04
IUPAC Name[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate
SMILESCN(C(=O)COC(=O)/C=C/c1ccc(I)o1)C1(C#N)CCCCC1
InChIInChI=1S/C17H19IN2O4/c1-20(17(12-19)9-3-2-4-10-17)15(21)11-23-16(22)8-6-13-5-7-14(18)24-13/h5-8H,2-4,9-11H2,1H3/b8-6+
InChIKeyCVFQKOKQJZGRES-SOFGYWHQSA-N
XLogP3.13
TPSA83.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.25
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-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

Related Compounds

[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 7861010
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7861580
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 7850961
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate
CID 6219634
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 7764740
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
CID 8675348
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 4-ethylbenzoate
CID 7364838
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 7754465
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 2-phenoxyacetate
CID 7697673
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 7727568
N-(1-cyanocyclohexyl)-N-methyl-2-(2-oxochromen-7-yl)oxyacetamide
CID 17468405
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 7351902

Frequently Asked Questions

What is the IUPAC name of [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate?
The IUPAC name of [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate (CID 55313433) is [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate.
What is the SMILES notation for [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate?
The canonical SMILES for [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate is CN(C(=O)COC(=O)/C=C/c1ccc(I)o1)C1(C#N)CCCCC1.
What is the InChIKey of [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate?
The InChIKey is CVFQKOKQJZGRES-SOFGYWHQSA-N. The full InChI is InChI=1S/C17H19IN2O4/c1-20(17(12-19)9-3-2-4-10-17)15(21)11-23-16(22)8-6-13-5-7-14(18)24-13/h5-8H,2-4,9-11H2,1H3/b8-6+.
What are the key properties of [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate?
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate has a molecular weight of 442.25 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate is sourced from PubChem (CID 55313433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).