heptyl 2-[[2-[ethoxycarbonyl(methyl)amino]acetyl]-methylamino]acetate

C16H30N2O5 — CID 91709612

IUPACheptyl 2-[[2-[ethoxycarbonyl(methyl)amino]acetyl]-methylamino]acetate
SMILESCCCCCCCOC(=O)CN(C)C(=O)CN(C)C(=O)OCC
InChIInChI=1S/C16H30N2O5/c1-5-7-8-9-10-11-23-15(20)13-17(3)14(19)12-18(4)16(21)22-6-2/h5-13H2,1-4H3
InChIKeyFWKKHJWBIPQUCJ-UHFFFAOYSA-N
MW330.43 g/mol
LogP2.05
Rot. Bonds11

About heptyl 2-[[2-[ethoxycarbonyl(methyl)amino]acetyl]-methylamino]acetate

heptyl 2-[[2-[ethoxycarbonyl(methyl)amino]acetyl]-methylamino]acetate (PubChem CID 91709612) has the molecular formula C16H30N2O5 and a molecular weight of 330.43 g/mol. Its IUPAC name is heptyl 2-[[2-[ethoxycarbonyl(methyl)amino]acetyl]-methylamino]acetate.

Molecular Properties

Compound Nameheptyl 2-[[2-[ethoxycarbonyl(methyl)amino]acetyl]-methylamino]acetate
PubChem CID91709612
Molecular FormulaC16H30N2O5
Molecular Weight330.43 g/mol
Exact Mass330.22
IUPAC Nameheptyl 2-[[2-[ethoxycarbonyl(methyl)amino]acetyl]-methylamino]acetate
SMILESCCCCCCCOC(=O)CN(C)C(=O)CN(C)C(=O)OCC
InChIInChI=1S/C16H30N2O5/c1-5-7-8-9-10-11-23-15(20)13-17(3)14(19)12-18(4)16(21)22-6-2/h5-13H2,1-4H3
InChIKeyFWKKHJWBIPQUCJ-UHFFFAOYSA-N
XLogP2.05
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of heptyl 2-[[2-[ethoxycarbonyl(methyl)amino]acetyl]-methylamino]acetate?
The IUPAC name of heptyl 2-[[2-[ethoxycarbonyl(methyl)amino]acetyl]-methylamino]acetate (CID 91709612) is heptyl 2-[[2-[ethoxycarbonyl(methyl)amino]acetyl]-methylamino]acetate.
What is the SMILES notation for heptyl 2-[[2-[ethoxycarbonyl(methyl)amino]acetyl]-methylamino]acetate?
The canonical SMILES for heptyl 2-[[2-[ethoxycarbonyl(methyl)amino]acetyl]-methylamino]acetate is CCCCCCCOC(=O)CN(C)C(=O)CN(C)C(=O)OCC.
What is the InChIKey of heptyl 2-[[2-[ethoxycarbonyl(methyl)amino]acetyl]-methylamino]acetate?
The InChIKey is FWKKHJWBIPQUCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O5/c1-5-7-8-9-10-11-23-15(20)13-17(3)14(19)12-18(4)16(21)22-6-2/h5-13H2,1-4H3.
What are the key properties of heptyl 2-[[2-[ethoxycarbonyl(methyl)amino]acetyl]-methylamino]acetate?
heptyl 2-[[2-[ethoxycarbonyl(methyl)amino]acetyl]-methylamino]acetate has a molecular weight of 330.43 g/mol, XLogP of 2.05, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 2-[[2-[ethoxycarbonyl(methyl)amino]acetyl]-methylamino]acetate is sourced from PubChem (CID 91709612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).