methyl 2-[[2-(heptan-2-ylamino)-2-oxoethyl]-propylamino]acetate

C15H30N2O3 — CID 62012334

IUPACmethyl 2-[[2-(heptan-2-ylamino)-2-oxoethyl]-propylamino]acetate
SMILESCCCCCC(C)NC(=O)CN(CCC)CC(=O)OC
InChIInChI=1S/C15H30N2O3/c1-5-7-8-9-13(3)16-14(18)11-17(10-6-2)12-15(19)20-4/h13H,5-12H2,1-4H3,(H,16,18)
InChIKeyIITJJLFRGIESEI-UHFFFAOYSA-N
MW286.42 g/mol
LogP1.96
Rot. Bonds11

About methyl 2-[[2-(heptan-2-ylamino)-2-oxoethyl]-propylamino]acetate

methyl 2-[[2-(heptan-2-ylamino)-2-oxoethyl]-propylamino]acetate (PubChem CID 62012334) has the molecular formula C15H30N2O3 and a molecular weight of 286.42 g/mol. Its IUPAC name is methyl 2-[[2-(heptan-2-ylamino)-2-oxoethyl]-propylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-(heptan-2-ylamino)-2-oxoethyl]-propylamino]acetate
PubChem CID62012334
Molecular FormulaC15H30N2O3
Molecular Weight286.42 g/mol
Exact Mass286.23
IUPAC Namemethyl 2-[[2-(heptan-2-ylamino)-2-oxoethyl]-propylamino]acetate
SMILESCCCCCC(C)NC(=O)CN(CCC)CC(=O)OC
InChIInChI=1S/C15H30N2O3/c1-5-7-8-9-13(3)16-14(18)11-17(10-6-2)12-15(19)20-4/h13H,5-12H2,1-4H3,(H,16,18)
InChIKeyIITJJLFRGIESEI-UHFFFAOYSA-N
XLogP1.96
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[2-oxo-2-(pentan-3-ylamino)ethyl]-propylamino]acetate
CID 61035559
2-[ethyl(methyl)amino]-N-heptan-2-ylacetamide
CID 71891384
methyl 2-[(2-butoxy-2-oxoethyl)-propylamino]acetate
CID 62012348
methyl 2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]ethyl-(2-methoxy-2-oxoethyl)amino]ethyl-butylamino]acetate
CID 58850907
N-dodecan-2-ylpropanamide
CID 174988669
methyl 2-[methyl-[2-(6-methylheptan-2-ylamino)-2-oxoethyl]amino]acetate
CID 60670456
2-[butyl(2-hydroxyethyl)amino]-N-pentan-2-ylacetamide
CID 60689454
4-[[2-(heptan-2-ylamino)-2-oxoethyl]-methylamino]butanoic acid
CID 55006561
N-butan-2-yl-2-[2-hydroxyethyl(propyl)amino]acetamide
CID 60691813
N-octadecan-2-ylhexadecanamide
CID 87600664
N-heptan-2-yldodecanamide
CID 3484810
4-[[2-(heptan-2-ylamino)-2-oxoethyl]-propan-2-ylamino]butanoic acid
CID 60834905

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(heptan-2-ylamino)-2-oxoethyl]-propylamino]acetate?
The IUPAC name of methyl 2-[[2-(heptan-2-ylamino)-2-oxoethyl]-propylamino]acetate (CID 62012334) is methyl 2-[[2-(heptan-2-ylamino)-2-oxoethyl]-propylamino]acetate.
What is the SMILES notation for methyl 2-[[2-(heptan-2-ylamino)-2-oxoethyl]-propylamino]acetate?
The canonical SMILES for methyl 2-[[2-(heptan-2-ylamino)-2-oxoethyl]-propylamino]acetate is CCCCCC(C)NC(=O)CN(CCC)CC(=O)OC.
What is the InChIKey of methyl 2-[[2-(heptan-2-ylamino)-2-oxoethyl]-propylamino]acetate?
The InChIKey is IITJJLFRGIESEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N2O3/c1-5-7-8-9-13(3)16-14(18)11-17(10-6-2)12-15(19)20-4/h13H,5-12H2,1-4H3,(H,16,18).
What are the key properties of methyl 2-[[2-(heptan-2-ylamino)-2-oxoethyl]-propylamino]acetate?
methyl 2-[[2-(heptan-2-ylamino)-2-oxoethyl]-propylamino]acetate has a molecular weight of 286.42 g/mol, XLogP of 1.96, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(heptan-2-ylamino)-2-oxoethyl]-propylamino]acetate is sourced from PubChem (CID 62012334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).