3-amino-N-[3-(2,2-dimethyl-4-oxohexoxy)-2,2-dimethylpropyl]-3-(3-ethoxy-3-methylbutoxy)-N-methylbutanamide

C25H50N2O5 — CID 167448075

IUPAC3-amino-N-[3-(2,2-dimethyl-4-oxohexoxy)-2,2-dimethylpropyl]-3-(3-ethoxy-3-methylbutoxy)-N-methylbutanamide
SMILESCCOC(C)(C)CCOC(C)(N)CC(=O)N(C)CC(C)(C)COCC(C)(C)CC(=O)CC
InChIInChI=1S/C25H50N2O5/c1-11-20(28)15-22(3,4)18-30-19-23(5,6)17-27(10)21(29)16-25(9,26)32-14-13-24(7,8)31-12-2/h11-19,26H2,1-10H3
InChIKeyIPHJUNFLTRGHML-UHFFFAOYSA-N
MW458.68 g/mol
LogP4.17
Rot. Bonds17

About 3-amino-N-[3-(2,2-dimethyl-4-oxohexoxy)-2,2-dimethylpropyl]-3-(3-ethoxy-3-methylbutoxy)-N-methylbutanamide

3-amino-N-[3-(2,2-dimethyl-4-oxohexoxy)-2,2-dimethylpropyl]-3-(3-ethoxy-3-methylbutoxy)-N-methylbutanamide (PubChem CID 167448075) has the molecular formula C25H50N2O5 and a molecular weight of 458.68 g/mol. Its IUPAC name is 3-amino-N-[3-(2,2-dimethyl-4-oxohexoxy)-2,2-dimethylpropyl]-3-(3-ethoxy-3-methylbutoxy)-N-methylbutanamide.

Molecular Properties

Compound Name3-amino-N-[3-(2,2-dimethyl-4-oxohexoxy)-2,2-dimethylpropyl]-3-(3-ethoxy-3-methylbutoxy)-N-methylbutanamide
PubChem CID167448075
Molecular FormulaC25H50N2O5
Molecular Weight458.68 g/mol
Exact Mass458.37
IUPAC Name3-amino-N-[3-(2,2-dimethyl-4-oxohexoxy)-2,2-dimethylpropyl]-3-(3-ethoxy-3-methylbutoxy)-N-methylbutanamide
SMILESCCOC(C)(C)CCOC(C)(N)CC(=O)N(C)CC(C)(C)COCC(C)(C)CC(=O)CC
InChIInChI=1S/C25H50N2O5/c1-11-20(28)15-22(3,4)18-30-19-23(5,6)17-27(10)21(29)16-25(9,26)32-14-13-24(7,8)31-12-2/h11-19,26H2,1-10H3
InChIKeyIPHJUNFLTRGHML-UHFFFAOYSA-N
XLogP4.17
TPSA91.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.68
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[3-(2,2-dimethyl-4-oxohexoxy)-2,2-dimethylpropyl]-3-(3-ethoxy-3-methylbutoxy)-N-methylbutanamide?
The IUPAC name of 3-amino-N-[3-(2,2-dimethyl-4-oxohexoxy)-2,2-dimethylpropyl]-3-(3-ethoxy-3-methylbutoxy)-N-methylbutanamide (CID 167448075) is 3-amino-N-[3-(2,2-dimethyl-4-oxohexoxy)-2,2-dimethylpropyl]-3-(3-ethoxy-3-methylbutoxy)-N-methylbutanamide.
What is the SMILES notation for 3-amino-N-[3-(2,2-dimethyl-4-oxohexoxy)-2,2-dimethylpropyl]-3-(3-ethoxy-3-methylbutoxy)-N-methylbutanamide?
The canonical SMILES for 3-amino-N-[3-(2,2-dimethyl-4-oxohexoxy)-2,2-dimethylpropyl]-3-(3-ethoxy-3-methylbutoxy)-N-methylbutanamide is CCOC(C)(C)CCOC(C)(N)CC(=O)N(C)CC(C)(C)COCC(C)(C)CC(=O)CC.
What is the InChIKey of 3-amino-N-[3-(2,2-dimethyl-4-oxohexoxy)-2,2-dimethylpropyl]-3-(3-ethoxy-3-methylbutoxy)-N-methylbutanamide?
The InChIKey is IPHJUNFLTRGHML-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H50N2O5/c1-11-20(28)15-22(3,4)18-30-19-23(5,6)17-27(10)21(29)16-25(9,26)32-14-13-24(7,8)31-12-2/h11-19,26H2,1-10H3.
What are the key properties of 3-amino-N-[3-(2,2-dimethyl-4-oxohexoxy)-2,2-dimethylpropyl]-3-(3-ethoxy-3-methylbutoxy)-N-methylbutanamide?
3-amino-N-[3-(2,2-dimethyl-4-oxohexoxy)-2,2-dimethylpropyl]-3-(3-ethoxy-3-methylbutoxy)-N-methylbutanamide has a molecular weight of 458.68 g/mol, XLogP of 4.17, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[3-(2,2-dimethyl-4-oxohexoxy)-2,2-dimethylpropyl]-3-(3-ethoxy-3-methylbutoxy)-N-methylbutanamide is sourced from PubChem (CID 167448075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).