2-cyclohexa-2,4-dien-1-yl-2-[1-[2-[dodecyl(methyl)amino]ethyl]pyrrolidin-3-yl]-2-phenylacetamide

C33H53N3O — CID 58002101

IUPAC2-cyclohexa-2,4-dien-1-yl-2-[1-[2-[dodecyl(methyl)amino]ethyl]pyrrolidin-3-yl]-2-phenylacetamide
SMILESCCCCCCCCCCCCN(C)CCN1CCC(C(C(N)=O)(c2ccccc2)C2C=CC=CC2)C1
InChIInChI=1S/C33H53N3O/c1-3-4-5-6-7-8-9-10-11-18-24-35(2)26-27-36-25-23-31(28-36)33(32(34)37,29-19-14-12-15-20-29)30-21-16-13-17-22-30/h12-17,19-21,30-31H,3-11,18,22-28H2,1-2H3,(H2,34,37)
InChIKeyZSQFMZQTXCZQAE-UHFFFAOYSA-N
MW507.81 g/mol
LogP6.72
Rot. Bonds18

About 2-cyclohexa-2,4-dien-1-yl-2-[1-[2-[dodecyl(methyl)amino]ethyl]pyrrolidin-3-yl]-2-phenylacetamide

2-cyclohexa-2,4-dien-1-yl-2-[1-[2-[dodecyl(methyl)amino]ethyl]pyrrolidin-3-yl]-2-phenylacetamide (PubChem CID 58002101) has the molecular formula C33H53N3O and a molecular weight of 507.81 g/mol. Its IUPAC name is 2-cyclohexa-2,4-dien-1-yl-2-[1-[2-[dodecyl(methyl)amino]ethyl]pyrrolidin-3-yl]-2-phenylacetamide.

Molecular Properties

Compound Name2-cyclohexa-2,4-dien-1-yl-2-[1-[2-[dodecyl(methyl)amino]ethyl]pyrrolidin-3-yl]-2-phenylacetamide
PubChem CID58002101
Molecular FormulaC33H53N3O
Molecular Weight507.81 g/mol
Exact Mass507.42
IUPAC Name2-cyclohexa-2,4-dien-1-yl-2-[1-[2-[dodecyl(methyl)amino]ethyl]pyrrolidin-3-yl]-2-phenylacetamide
SMILESCCCCCCCCCCCCN(C)CCN1CCC(C(C(N)=O)(c2ccccc2)C2C=CC=CC2)C1
InChIInChI=1S/C33H53N3O/c1-3-4-5-6-7-8-9-10-11-18-24-35(2)26-27-36-25-23-31(28-36)33(32(34)37,29-19-14-12-15-20-29)30-21-16-13-17-22-30/h12-17,19-21,30-31H,3-11,18,22-28H2,1-2H3,(H2,34,37)
InChIKeyZSQFMZQTXCZQAE-UHFFFAOYSA-N
XLogP6.72
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.81
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-cyclohexa-2,4-dien-1-yl-2-[1-[2-[dodecyl(methyl)amino]ethyl]pyrrolidin-3-yl]-2-phenylacetamide?
The IUPAC name of 2-cyclohexa-2,4-dien-1-yl-2-[1-[2-[dodecyl(methyl)amino]ethyl]pyrrolidin-3-yl]-2-phenylacetamide (CID 58002101) is 2-cyclohexa-2,4-dien-1-yl-2-[1-[2-[dodecyl(methyl)amino]ethyl]pyrrolidin-3-yl]-2-phenylacetamide.
What is the SMILES notation for 2-cyclohexa-2,4-dien-1-yl-2-[1-[2-[dodecyl(methyl)amino]ethyl]pyrrolidin-3-yl]-2-phenylacetamide?
The canonical SMILES for 2-cyclohexa-2,4-dien-1-yl-2-[1-[2-[dodecyl(methyl)amino]ethyl]pyrrolidin-3-yl]-2-phenylacetamide is CCCCCCCCCCCCN(C)CCN1CCC(C(C(N)=O)(c2ccccc2)C2C=CC=CC2)C1.
What is the InChIKey of 2-cyclohexa-2,4-dien-1-yl-2-[1-[2-[dodecyl(methyl)amino]ethyl]pyrrolidin-3-yl]-2-phenylacetamide?
The InChIKey is ZSQFMZQTXCZQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H53N3O/c1-3-4-5-6-7-8-9-10-11-18-24-35(2)26-27-36-25-23-31(28-36)33(32(34)37,29-19-14-12-15-20-29)30-21-16-13-17-22-30/h12-17,19-21,30-31H,3-11,18,22-28H2,1-2H3,(H2,34,37).
What are the key properties of 2-cyclohexa-2,4-dien-1-yl-2-[1-[2-[dodecyl(methyl)amino]ethyl]pyrrolidin-3-yl]-2-phenylacetamide?
2-cyclohexa-2,4-dien-1-yl-2-[1-[2-[dodecyl(methyl)amino]ethyl]pyrrolidin-3-yl]-2-phenylacetamide has a molecular weight of 507.81 g/mol, XLogP of 6.72, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-2,4-dien-1-yl-2-[1-[2-[dodecyl(methyl)amino]ethyl]pyrrolidin-3-yl]-2-phenylacetamide is sourced from PubChem (CID 58002101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).