cumene;ethyl 2-[(E)-4-[[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoxy]acetate;propane

About cumene;ethyl 2-[(E)-4-[[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoxy]acetate;propane

cumene;ethyl 2-[(E)-4-[[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoxy]acetate;propane (PubChem CID 142813935) has the molecular formula C31H55N3O5 and a molecular weight of 549.80 g/mol. Its IUPAC name is cumene;ethyl 2-[(E)-4-[[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoxy]acetate;propane.

Molecular Properties

Compound Name	cumene;ethyl 2-[(E)-4-[[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoxy]acetate;propane
PubChem CID	142813935
Molecular Formula	C31H55N3O5
Molecular Weight	549.80 g/mol
Exact Mass	549.41
IUPAC Name	cumene;ethyl 2-[(E)-4-[[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoxy]acetate;propane
SMILES	CC(C)c1ccccc1.CCC.CCOC(=O)COC/C(C)=C/CN(C)C(=O)C(NC(=O)CNC)C(C)(C)C
InChI	InChI=1S/C19H35N3O5.C9H12.C3H8/c1-8-27-16(24)13-26-12-14(2)9-10-22(7)18(25)17(19(3,4)5)21-15(23)11-20-6;1-8(2)9-6-4-3-5-7-9;1-3-2/h9,17,20H,8,10-13H2,1-7H3,(H,21,23);3-8H,1-2H3;3H2,1-2H3/b14-9+;;
InChIKey	KCQKRNTVZGCKGJ-CAJRCRMVSA-N
XLogP	4.95
TPSA	96.97 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	12
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.80
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of cumene;ethyl 2-[(E)-4-[[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoxy]acetate;propane?

The IUPAC name of cumene;ethyl 2-[(E)-4-[[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoxy]acetate;propane (CID 142813935) is cumene;ethyl 2-[(E)-4-[[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoxy]acetate;propane.

What is the SMILES notation for cumene;ethyl 2-[(E)-4-[[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoxy]acetate;propane?

The canonical SMILES for cumene;ethyl 2-[(E)-4-[[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoxy]acetate;propane is CC(C)c1ccccc1.CCC.CCOC(=O)COC/C(C)=C/CN(C)C(=O)C(NC(=O)CNC)C(C)(C)C.

What is the InChIKey of cumene;ethyl 2-[(E)-4-[[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoxy]acetate;propane?

The InChIKey is KCQKRNTVZGCKGJ-CAJRCRMVSA-N. The full InChI is InChI=1S/C19H35N3O5.C9H12.C3H8/c1-8-27-16(24)13-26-12-14(2)9-10-22(7)18(25)17(19(3,4)5)21-15(23)11-20-6;1-8(2)9-6-4-3-5-7-9;1-3-2/h9,17,20H,8,10-13H2,1-7H3,(H,21,23);3-8H,1-2H3;3H2,1-2H3/b14-9+;;.

What are the key properties of cumene;ethyl 2-[(E)-4-[[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoxy]acetate;propane?

cumene;ethyl 2-[(E)-4-[[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoxy]acetate;propane has a molecular weight of 549.80 g/mol, XLogP of 4.95, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cumene;ethyl 2-[(E)-4-[[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoxy]acetate;propane is sourced from PubChem (CID 142813935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).