methyl 4-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-2-ethylbut-2-enoate

C17H32N2O2 — CID 103243167

IUPACmethyl 4-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-2-ethylbut-2-enoate
SMILESCCC(=CCNCC1(N(C)C)CCCC(C)C1)C(=O)OC
InChIInChI=1S/C17H32N2O2/c1-6-15(16(20)21-5)9-11-18-13-17(19(3)4)10-7-8-14(2)12-17/h9,14,18H,6-8,10-13H2,1-5H3
InChIKeyMZGFHONNXJPISO-UHFFFAOYSA-N
MW296.45 g/mol
LogP2.60
Rot. Bonds7

About methyl 4-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-2-ethylbut-2-enoate

methyl 4-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-2-ethylbut-2-enoate (PubChem CID 103243167) has the molecular formula C17H32N2O2 and a molecular weight of 296.45 g/mol. Its IUPAC name is methyl 4-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-2-ethylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-2-ethylbut-2-enoate
PubChem CID103243167
Molecular FormulaC17H32N2O2
Molecular Weight296.45 g/mol
Exact Mass296.25
IUPAC Namemethyl 4-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-2-ethylbut-2-enoate
SMILESCCC(=CCNCC1(N(C)C)CCCC(C)C1)C(=O)OC
InChIInChI=1S/C17H32N2O2/c1-6-15(16(20)21-5)9-11-18-13-17(19(3)4)10-7-8-14(2)12-17/h9,14,18H,6-8,10-13H2,1-5H3
InChIKeyMZGFHONNXJPISO-UHFFFAOYSA-N
XLogP2.60
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.45
LogP ≤ 52.60
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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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-2-ethylbut-2-enoate?
The IUPAC name of methyl 4-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-2-ethylbut-2-enoate (CID 103243167) is methyl 4-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-2-ethylbut-2-enoate.
What is the SMILES notation for methyl 4-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-2-ethylbut-2-enoate?
The canonical SMILES for methyl 4-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-2-ethylbut-2-enoate is CCC(=CCNCC1(N(C)C)CCCC(C)C1)C(=O)OC.
What is the InChIKey of methyl 4-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-2-ethylbut-2-enoate?
The InChIKey is MZGFHONNXJPISO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O2/c1-6-15(16(20)21-5)9-11-18-13-17(19(3)4)10-7-8-14(2)12-17/h9,14,18H,6-8,10-13H2,1-5H3.
What are the key properties of methyl 4-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-2-ethylbut-2-enoate?
methyl 4-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-2-ethylbut-2-enoate has a molecular weight of 296.45 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-2-ethylbut-2-enoate is sourced from PubChem (CID 103243167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).