methyl 3-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]-2-methylpropanoate

C16H31N3O2 — CID 109482991

IUPACmethyl 3-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]-2-methylpropanoate
SMILESC=CCCCCCN(C)/C(=N\CC(C)C(=O)OC)NCC
InChIInChI=1S/C16H31N3O2/c1-6-8-9-10-11-12-19(4)16(17-7-2)18-13-14(3)15(20)21-5/h6,14H,1,7-13H2,2-5H3,(H,17,18)
InChIKeyOBBJRTACPREUOA-UHFFFAOYSA-N
MW297.44 g/mol
LogP2.44
Rot. Bonds10

About methyl 3-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]-2-methylpropanoate

methyl 3-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]-2-methylpropanoate (PubChem CID 109482991) has the molecular formula C16H31N3O2 and a molecular weight of 297.44 g/mol. Its IUPAC name is methyl 3-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]-2-methylpropanoate
PubChem CID109482991
Molecular FormulaC16H31N3O2
Molecular Weight297.44 g/mol
Exact Mass297.24
IUPAC Namemethyl 3-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]-2-methylpropanoate
SMILESC=CCCCCCN(C)/C(=N\CC(C)C(=O)OC)NCC
InChIInChI=1S/C16H31N3O2/c1-6-8-9-10-11-12-19(4)16(17-7-2)18-13-14(3)15(20)21-5/h6,14H,1,7-13H2,2-5H3,(H,17,18)
InChIKeyOBBJRTACPREUOA-UHFFFAOYSA-N
XLogP2.44
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]-2-methylpropanoate?
The IUPAC name of methyl 3-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]-2-methylpropanoate (CID 109482991) is methyl 3-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]-2-methylpropanoate?
The canonical SMILES for methyl 3-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]-2-methylpropanoate is C=CCCCCCN(C)/C(=N\CC(C)C(=O)OC)NCC.
What is the InChIKey of methyl 3-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]-2-methylpropanoate?
The InChIKey is OBBJRTACPREUOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O2/c1-6-8-9-10-11-12-19(4)16(17-7-2)18-13-14(3)15(20)21-5/h6,14H,1,7-13H2,2-5H3,(H,17,18).
What are the key properties of methyl 3-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]-2-methylpropanoate?
methyl 3-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]-2-methylpropanoate has a molecular weight of 297.44 g/mol, XLogP of 2.44, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]-2-methylpropanoate is sourced from PubChem (CID 109482991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).