2-[4-[benzyl(ethyl)amino]butyl]-5-pyrrolidin-1-yl-2,3-dihydroinden-1-one

C26H34N2O — CID 19801198

IUPAC2-[4-[benzyl(ethyl)amino]butyl]-5-pyrrolidin-1-yl-2,3-dihydroinden-1-one
SMILESCCN(CCCCC1Cc2cc(N3CCCC3)ccc2C1=O)Cc1ccccc1
InChIInChI=1S/C26H34N2O/c1-2-27(20-21-10-4-3-5-11-21)15-7-6-12-22-18-23-19-24(28-16-8-9-17-28)13-14-25(23)26(22)29/h3-5,10-11,13-14,19,22H,2,6-9,12,15-18,20H2,1H3
InChIKeyQUKCJTBRRDEOAG-UHFFFAOYSA-N
MW390.57 g/mol
LogP5.33
Rot. Bonds9

About 2-[4-[benzyl(ethyl)amino]butyl]-5-pyrrolidin-1-yl-2,3-dihydroinden-1-one

2-[4-[benzyl(ethyl)amino]butyl]-5-pyrrolidin-1-yl-2,3-dihydroinden-1-one (PubChem CID 19801198) has the molecular formula C26H34N2O and a molecular weight of 390.57 g/mol. Its IUPAC name is 2-[4-[benzyl(ethyl)amino]butyl]-5-pyrrolidin-1-yl-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name2-[4-[benzyl(ethyl)amino]butyl]-5-pyrrolidin-1-yl-2,3-dihydroinden-1-one
PubChem CID19801198
Molecular FormulaC26H34N2O
Molecular Weight390.57 g/mol
Exact Mass390.27
IUPAC Name2-[4-[benzyl(ethyl)amino]butyl]-5-pyrrolidin-1-yl-2,3-dihydroinden-1-one
SMILESCCN(CCCCC1Cc2cc(N3CCCC3)ccc2C1=O)Cc1ccccc1
InChIInChI=1S/C26H34N2O/c1-2-27(20-21-10-4-3-5-11-21)15-7-6-12-22-18-23-19-24(28-16-8-9-17-28)13-14-25(23)26(22)29/h3-5,10-11,13-14,19,22H,2,6-9,12,15-18,20H2,1H3
InChIKeyQUKCJTBRRDEOAG-UHFFFAOYSA-N
XLogP5.33
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.57
LogP ≤ 55.33
H-Bond Donors ≤ 50
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-[4-[benzyl(ethyl)amino]butyl]-5-pyrrolidin-1-yl-2,3-dihydroinden-1-one?
The IUPAC name of 2-[4-[benzyl(ethyl)amino]butyl]-5-pyrrolidin-1-yl-2,3-dihydroinden-1-one (CID 19801198) is 2-[4-[benzyl(ethyl)amino]butyl]-5-pyrrolidin-1-yl-2,3-dihydroinden-1-one.
What is the SMILES notation for 2-[4-[benzyl(ethyl)amino]butyl]-5-pyrrolidin-1-yl-2,3-dihydroinden-1-one?
The canonical SMILES for 2-[4-[benzyl(ethyl)amino]butyl]-5-pyrrolidin-1-yl-2,3-dihydroinden-1-one is CCN(CCCCC1Cc2cc(N3CCCC3)ccc2C1=O)Cc1ccccc1.
What is the InChIKey of 2-[4-[benzyl(ethyl)amino]butyl]-5-pyrrolidin-1-yl-2,3-dihydroinden-1-one?
The InChIKey is QUKCJTBRRDEOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O/c1-2-27(20-21-10-4-3-5-11-21)15-7-6-12-22-18-23-19-24(28-16-8-9-17-28)13-14-25(23)26(22)29/h3-5,10-11,13-14,19,22H,2,6-9,12,15-18,20H2,1H3.
What are the key properties of 2-[4-[benzyl(ethyl)amino]butyl]-5-pyrrolidin-1-yl-2,3-dihydroinden-1-one?
2-[4-[benzyl(ethyl)amino]butyl]-5-pyrrolidin-1-yl-2,3-dihydroinden-1-one has a molecular weight of 390.57 g/mol, XLogP of 5.33, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[benzyl(ethyl)amino]butyl]-5-pyrrolidin-1-yl-2,3-dihydroinden-1-one is sourced from PubChem (CID 19801198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).