methyl 4-[3-[cyclohexyl(methyl)amino]propylamino]-2-methylbut-2-enoate

C16H30N2O2 — CID 103240517

IUPACmethyl 4-[3-[cyclohexyl(methyl)amino]propylamino]-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=CCNCCCN(C)C1CCCCC1
InChIInChI=1S/C16H30N2O2/c1-14(16(19)20-3)10-12-17-11-7-13-18(2)15-8-5-4-6-9-15/h10,15,17H,4-9,11-13H2,1-3H3
InChIKeyQVFMWIYUBWIUBS-UHFFFAOYSA-N
MW282.43 g/mol
LogP2.35
Rot. Bonds8

About methyl 4-[3-[cyclohexyl(methyl)amino]propylamino]-2-methylbut-2-enoate

methyl 4-[3-[cyclohexyl(methyl)amino]propylamino]-2-methylbut-2-enoate (PubChem CID 103240517) has the molecular formula C16H30N2O2 and a molecular weight of 282.43 g/mol. Its IUPAC name is methyl 4-[3-[cyclohexyl(methyl)amino]propylamino]-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-[3-[cyclohexyl(methyl)amino]propylamino]-2-methylbut-2-enoate
PubChem CID103240517
Molecular FormulaC16H30N2O2
Molecular Weight282.43 g/mol
Exact Mass282.23
IUPAC Namemethyl 4-[3-[cyclohexyl(methyl)amino]propylamino]-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=CCNCCCN(C)C1CCCCC1
InChIInChI=1S/C16H30N2O2/c1-14(16(19)20-3)10-12-17-11-7-13-18(2)15-8-5-4-6-9-15/h10,15,17H,4-9,11-13H2,1-3H3
InChIKeyQVFMWIYUBWIUBS-UHFFFAOYSA-N
XLogP2.35
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
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'}

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Related Compounds

methyl 4-[cyclohexyl(methyl)amino]-2-methylbut-2-enoate
CID 77076301
ethyl (E)-4-[3-[cyclohexyl(methyl)amino]propylamino]but-2-enoate
CID 80547560
N'-cyclopentyl-N'-methyl-N-(3-methylbut-2-enyl)ethane-1,2-diamine
CID 106547137
methyl 3-[3-[cyclohexyl(methyl)amino]propylamino]-2-methylpropanoate
CID 54880256
2-[3-[cyclohexyl(methyl)amino]propylamino]-N-cyclopentylacetamide
CID 60980547
N-[(E)-4-chlorobut-2-enyl]-N'-cyclohexyl-N'-methylpropane-1,3-diamine
CID 81430248
N-[3-[cyclohexyl(methyl)amino]propyl]-2-methoxypropanamide
CID 112685751
N'-cyclohexyl-N-(2,2-dimethoxyethyl)-N'-methylpropane-1,3-diamine
CID 63697606
3-[3-[cyclohexyl(methyl)amino]propylamino]-2-hydroxy-2-methylpropanoic acid
CID 104644040
methyl 4-[cycloheptyl(methyl)amino]-2-ethylbut-2-enoate
CID 77100982
2-bromo-N-[3-[cyclohexyl(methyl)amino]propyl]propanamide
CID 107904686
N'-cyclohexyl-N'-methyl-N-(oxan-4-ylmethyl)propane-1,3-diamine
CID 55066114

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[cyclohexyl(methyl)amino]propylamino]-2-methylbut-2-enoate?
The IUPAC name of methyl 4-[3-[cyclohexyl(methyl)amino]propylamino]-2-methylbut-2-enoate (CID 103240517) is methyl 4-[3-[cyclohexyl(methyl)amino]propylamino]-2-methylbut-2-enoate.
What is the SMILES notation for methyl 4-[3-[cyclohexyl(methyl)amino]propylamino]-2-methylbut-2-enoate?
The canonical SMILES for methyl 4-[3-[cyclohexyl(methyl)amino]propylamino]-2-methylbut-2-enoate is COC(=O)C(C)=CCNCCCN(C)C1CCCCC1.
What is the InChIKey of methyl 4-[3-[cyclohexyl(methyl)amino]propylamino]-2-methylbut-2-enoate?
The InChIKey is QVFMWIYUBWIUBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O2/c1-14(16(19)20-3)10-12-17-11-7-13-18(2)15-8-5-4-6-9-15/h10,15,17H,4-9,11-13H2,1-3H3.
What are the key properties of methyl 4-[3-[cyclohexyl(methyl)amino]propylamino]-2-methylbut-2-enoate?
methyl 4-[3-[cyclohexyl(methyl)amino]propylamino]-2-methylbut-2-enoate has a molecular weight of 282.43 g/mol, XLogP of 2.35, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[cyclohexyl(methyl)amino]propylamino]-2-methylbut-2-enoate is sourced from PubChem (CID 103240517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).