2-amino-2-(1-ethylpyrrolidin-2-yl)-1-[3,4,5-tris(3-methylbut-2-enoxy)phenyl]ethanone

C29H44N2O4 — CID 18799502

IUPAC2-amino-2-(1-ethylpyrrolidin-2-yl)-1-[3,4,5-tris(3-methylbut-2-enoxy)phenyl]ethanone
SMILESCCN1CCCC1C(N)C(=O)c1cc(OCC=C(C)C)c(OCC=C(C)C)c(OCC=C(C)C)c1
InChIInChI=1S/C29H44N2O4/c1-8-31-14-9-10-24(31)27(30)28(32)23-18-25(33-15-11-20(2)3)29(35-17-13-22(6)7)26(19-23)34-16-12-21(4)5/h11-13,18-19,24,27H,8-10,14-17,30H2,1-7H3
InChIKeySOHDOKSZNBVLRU-UHFFFAOYSA-N
MW484.68 g/mol
LogP5.72
Rot. Bonds13

About 2-amino-2-(1-ethylpyrrolidin-2-yl)-1-[3,4,5-tris(3-methylbut-2-enoxy)phenyl]ethanone

2-amino-2-(1-ethylpyrrolidin-2-yl)-1-[3,4,5-tris(3-methylbut-2-enoxy)phenyl]ethanone (PubChem CID 18799502) has the molecular formula C29H44N2O4 and a molecular weight of 484.68 g/mol. Its IUPAC name is 2-amino-2-(1-ethylpyrrolidin-2-yl)-1-[3,4,5-tris(3-methylbut-2-enoxy)phenyl]ethanone.

Molecular Properties

Compound Name2-amino-2-(1-ethylpyrrolidin-2-yl)-1-[3,4,5-tris(3-methylbut-2-enoxy)phenyl]ethanone
PubChem CID18799502
Molecular FormulaC29H44N2O4
Molecular Weight484.68 g/mol
Exact Mass484.33
IUPAC Name2-amino-2-(1-ethylpyrrolidin-2-yl)-1-[3,4,5-tris(3-methylbut-2-enoxy)phenyl]ethanone
SMILESCCN1CCCC1C(N)C(=O)c1cc(OCC=C(C)C)c(OCC=C(C)C)c(OCC=C(C)C)c1
InChIInChI=1S/C29H44N2O4/c1-8-31-14-9-10-24(31)27(30)28(32)23-18-25(33-15-11-20(2)3)29(35-17-13-22(6)7)26(19-23)34-16-12-21(4)5/h11-13,18-19,24,27H,8-10,14-17,30H2,1-7H3
InChIKeySOHDOKSZNBVLRU-UHFFFAOYSA-N
XLogP5.72
TPSA74.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.68
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(1-ethylpyrrolidin-2-yl)-1-[3,4,5-tris(3-methylbut-2-enoxy)phenyl]ethanone?
The IUPAC name of 2-amino-2-(1-ethylpyrrolidin-2-yl)-1-[3,4,5-tris(3-methylbut-2-enoxy)phenyl]ethanone (CID 18799502) is 2-amino-2-(1-ethylpyrrolidin-2-yl)-1-[3,4,5-tris(3-methylbut-2-enoxy)phenyl]ethanone.
What is the SMILES notation for 2-amino-2-(1-ethylpyrrolidin-2-yl)-1-[3,4,5-tris(3-methylbut-2-enoxy)phenyl]ethanone?
The canonical SMILES for 2-amino-2-(1-ethylpyrrolidin-2-yl)-1-[3,4,5-tris(3-methylbut-2-enoxy)phenyl]ethanone is CCN1CCCC1C(N)C(=O)c1cc(OCC=C(C)C)c(OCC=C(C)C)c(OCC=C(C)C)c1.
What is the InChIKey of 2-amino-2-(1-ethylpyrrolidin-2-yl)-1-[3,4,5-tris(3-methylbut-2-enoxy)phenyl]ethanone?
The InChIKey is SOHDOKSZNBVLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44N2O4/c1-8-31-14-9-10-24(31)27(30)28(32)23-18-25(33-15-11-20(2)3)29(35-17-13-22(6)7)26(19-23)34-16-12-21(4)5/h11-13,18-19,24,27H,8-10,14-17,30H2,1-7H3.
What are the key properties of 2-amino-2-(1-ethylpyrrolidin-2-yl)-1-[3,4,5-tris(3-methylbut-2-enoxy)phenyl]ethanone?
2-amino-2-(1-ethylpyrrolidin-2-yl)-1-[3,4,5-tris(3-methylbut-2-enoxy)phenyl]ethanone has a molecular weight of 484.68 g/mol, XLogP of 5.72, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(1-ethylpyrrolidin-2-yl)-1-[3,4,5-tris(3-methylbut-2-enoxy)phenyl]ethanone is sourced from PubChem (CID 18799502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).