ethyl (E)-4-[3-[cyclohexyl(methyl)amino]propylamino]but-2-enoate

C16H30N2O2 — CID 80547560

IUPACethyl (E)-4-[3-[cyclohexyl(methyl)amino]propylamino]but-2-enoate
SMILESCCOC(=O)/C=C/CNCCCN(C)C1CCCCC1
InChIInChI=1S/C16H30N2O2/c1-3-20-16(19)11-7-12-17-13-8-14-18(2)15-9-5-4-6-10-15/h7,11,15,17H,3-6,8-10,12-14H2,1-2H3/b11-7+
InChIKeyQLJMUKXPCLVGJO-YRNVUSSQSA-N
MW282.43 g/mol
LogP2.35
Rot. Bonds9

About ethyl (E)-4-[3-[cyclohexyl(methyl)amino]propylamino]but-2-enoate

ethyl (E)-4-[3-[cyclohexyl(methyl)amino]propylamino]but-2-enoate (PubChem CID 80547560) has the molecular formula C16H30N2O2 and a molecular weight of 282.43 g/mol. Its IUPAC name is ethyl (E)-4-[3-[cyclohexyl(methyl)amino]propylamino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[3-[cyclohexyl(methyl)amino]propylamino]but-2-enoate
PubChem CID80547560
Molecular FormulaC16H30N2O2
Molecular Weight282.43 g/mol
Exact Mass282.23
IUPAC Nameethyl (E)-4-[3-[cyclohexyl(methyl)amino]propylamino]but-2-enoate
SMILESCCOC(=O)/C=C/CNCCCN(C)C1CCCCC1
InChIInChI=1S/C16H30N2O2/c1-3-20-16(19)11-7-12-17-13-8-14-18(2)15-9-5-4-6-10-15/h7,11,15,17H,3-6,8-10,12-14H2,1-2H3/b11-7+
InChIKeyQLJMUKXPCLVGJO-YRNVUSSQSA-N
XLogP2.35
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (E)-4-[3-[cyclohexyl(methyl)amino]propylamino]but-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

ethyl (E)-4-[2-[cyclopentyl(methyl)amino]ethylamino]but-2-enoate
CID 80547894
ethyl (E)-4-[3-[methyl(propan-2-yl)amino]propylamino]but-2-enoate
CID 106036662
N-[(E)-4-chlorobut-2-enyl]-N'-cyclohexyl-N'-methylpropane-1,3-diamine
CID 81430248
methyl 4-[3-[cyclohexyl(methyl)amino]propylamino]-2-methylbut-2-enoate
CID 103240517
methyl 3-[3-[cyclohexyl(methyl)amino]propylamino]-2-methylpropanoate
CID 54880256
2-[3-[cyclohexyl(methyl)amino]propylamino]-N-cyclopentylacetamide
CID 60980547
methyl 2-[3-[cyclohexyl(methyl)amino]propylamino]but-3-enoate
CID 114242474
N'-cyclopentyl-N'-methyl-N-propylpropane-1,3-diamine
CID 61386666
ethyl (E)-4-(2-pyrrolidin-1-ylethylamino)but-2-enoate
CID 80547527
3-[3-[cyclohexyl(methyl)amino]propylamino]-2-hydroxy-2-methylpropanoic acid
CID 104644040
4-[cycloheptyl(methyl)amino]butanehydrazide
CID 63571638
4-[cyclohexyl(methyl)amino]butanehydrazide
CID 63568701

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[3-[cyclohexyl(methyl)amino]propylamino]but-2-enoate?
The IUPAC name of ethyl (E)-4-[3-[cyclohexyl(methyl)amino]propylamino]but-2-enoate (CID 80547560) is ethyl (E)-4-[3-[cyclohexyl(methyl)amino]propylamino]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-[3-[cyclohexyl(methyl)amino]propylamino]but-2-enoate?
The canonical SMILES for ethyl (E)-4-[3-[cyclohexyl(methyl)amino]propylamino]but-2-enoate is CCOC(=O)/C=C/CNCCCN(C)C1CCCCC1.
What is the InChIKey of ethyl (E)-4-[3-[cyclohexyl(methyl)amino]propylamino]but-2-enoate?
The InChIKey is QLJMUKXPCLVGJO-YRNVUSSQSA-N. The full InChI is InChI=1S/C16H30N2O2/c1-3-20-16(19)11-7-12-17-13-8-14-18(2)15-9-5-4-6-10-15/h7,11,15,17H,3-6,8-10,12-14H2,1-2H3/b11-7+.
What are the key properties of ethyl (E)-4-[3-[cyclohexyl(methyl)amino]propylamino]but-2-enoate?
ethyl (E)-4-[3-[cyclohexyl(methyl)amino]propylamino]but-2-enoate has a molecular weight of 282.43 g/mol, XLogP of 2.35, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[3-[cyclohexyl(methyl)amino]propylamino]but-2-enoate is sourced from PubChem (CID 80547560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).