methyl 4-[(2,3-dimethylcyclohexyl)amino]-2-ethylbut-2-enoate

C15H27NO2 — CID 103234700

IUPACmethyl 4-[(2,3-dimethylcyclohexyl)amino]-2-ethylbut-2-enoate
SMILESCCC(=CCNC1CCCC(C)C1C)C(=O)OC
InChIInChI=1S/C15H27NO2/c1-5-13(15(17)18-4)9-10-16-14-8-6-7-11(2)12(14)3/h9,11-12,14,16H,5-8,10H2,1-4H3
InChIKeyFFDCNOCOXYWPFN-UHFFFAOYSA-N
MW253.39 g/mol
LogP2.91
Rot. Bonds5

About methyl 4-[(2,3-dimethylcyclohexyl)amino]-2-ethylbut-2-enoate

methyl 4-[(2,3-dimethylcyclohexyl)amino]-2-ethylbut-2-enoate (PubChem CID 103234700) has the molecular formula C15H27NO2 and a molecular weight of 253.39 g/mol. Its IUPAC name is methyl 4-[(2,3-dimethylcyclohexyl)amino]-2-ethylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-[(2,3-dimethylcyclohexyl)amino]-2-ethylbut-2-enoate
PubChem CID103234700
Molecular FormulaC15H27NO2
Molecular Weight253.39 g/mol
Exact Mass253.20
IUPAC Namemethyl 4-[(2,3-dimethylcyclohexyl)amino]-2-ethylbut-2-enoate
SMILESCCC(=CCNC1CCCC(C)C1C)C(=O)OC
InChIInChI=1S/C15H27NO2/c1-5-13(15(17)18-4)9-10-16-14-8-6-7-11(2)12(14)3/h9,11-12,14,16H,5-8,10H2,1-4H3
InChIKeyFFDCNOCOXYWPFN-UHFFFAOYSA-N
XLogP2.91
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2,3-dimethylcyclohexyl)amino]-2-ethylbut-2-enoate?
The IUPAC name of methyl 4-[(2,3-dimethylcyclohexyl)amino]-2-ethylbut-2-enoate (CID 103234700) is methyl 4-[(2,3-dimethylcyclohexyl)amino]-2-ethylbut-2-enoate.
What is the SMILES notation for methyl 4-[(2,3-dimethylcyclohexyl)amino]-2-ethylbut-2-enoate?
The canonical SMILES for methyl 4-[(2,3-dimethylcyclohexyl)amino]-2-ethylbut-2-enoate is CCC(=CCNC1CCCC(C)C1C)C(=O)OC.
What is the InChIKey of methyl 4-[(2,3-dimethylcyclohexyl)amino]-2-ethylbut-2-enoate?
The InChIKey is FFDCNOCOXYWPFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO2/c1-5-13(15(17)18-4)9-10-16-14-8-6-7-11(2)12(14)3/h9,11-12,14,16H,5-8,10H2,1-4H3.
What are the key properties of methyl 4-[(2,3-dimethylcyclohexyl)amino]-2-ethylbut-2-enoate?
methyl 4-[(2,3-dimethylcyclohexyl)amino]-2-ethylbut-2-enoate has a molecular weight of 253.39 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2,3-dimethylcyclohexyl)amino]-2-ethylbut-2-enoate is sourced from PubChem (CID 103234700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).