1-(4-butan-2-ylphenyl)-4-(2-pyrrolidin-3-yloxyethoxy)butan-1-one

C20H31NO3 — CID 158916885

IUPAC1-(4-butan-2-ylphenyl)-4-(2-pyrrolidin-3-yloxyethoxy)butan-1-one
SMILESCCC(C)c1ccc(C(=O)CCCOCCOC2CCNC2)cc1
InChIInChI=1S/C20H31NO3/c1-3-16(2)17-6-8-18(9-7-17)20(22)5-4-12-23-13-14-24-19-10-11-21-15-19/h6-9,16,19,21H,3-5,10-15H2,1-2H3
InChIKeySWUOEAXZTAZLDM-UHFFFAOYSA-N
MW333.47 g/mol
LogP3.56
Rot. Bonds11

About 1-(4-butan-2-ylphenyl)-4-(2-pyrrolidin-3-yloxyethoxy)butan-1-one

1-(4-butan-2-ylphenyl)-4-(2-pyrrolidin-3-yloxyethoxy)butan-1-one (PubChem CID 158916885) has the molecular formula C20H31NO3 and a molecular weight of 333.47 g/mol. Its IUPAC name is 1-(4-butan-2-ylphenyl)-4-(2-pyrrolidin-3-yloxyethoxy)butan-1-one.

Molecular Properties

Compound Name1-(4-butan-2-ylphenyl)-4-(2-pyrrolidin-3-yloxyethoxy)butan-1-one
PubChem CID158916885
Molecular FormulaC20H31NO3
Molecular Weight333.47 g/mol
Exact Mass333.23
IUPAC Name1-(4-butan-2-ylphenyl)-4-(2-pyrrolidin-3-yloxyethoxy)butan-1-one
SMILESCCC(C)c1ccc(C(=O)CCCOCCOC2CCNC2)cc1
InChIInChI=1S/C20H31NO3/c1-3-16(2)17-6-8-18(9-7-17)20(22)5-4-12-23-13-14-24-19-10-11-21-15-19/h6-9,16,19,21H,3-5,10-15H2,1-2H3
InChIKeySWUOEAXZTAZLDM-UHFFFAOYSA-N
XLogP3.56
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.47
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-(4-butan-2-ylphenyl)-4-(2-pyrrolidin-3-yloxyethoxy)butan-1-one?
The IUPAC name of 1-(4-butan-2-ylphenyl)-4-(2-pyrrolidin-3-yloxyethoxy)butan-1-one (CID 158916885) is 1-(4-butan-2-ylphenyl)-4-(2-pyrrolidin-3-yloxyethoxy)butan-1-one.
What is the SMILES notation for 1-(4-butan-2-ylphenyl)-4-(2-pyrrolidin-3-yloxyethoxy)butan-1-one?
The canonical SMILES for 1-(4-butan-2-ylphenyl)-4-(2-pyrrolidin-3-yloxyethoxy)butan-1-one is CCC(C)c1ccc(C(=O)CCCOCCOC2CCNC2)cc1.
What is the InChIKey of 1-(4-butan-2-ylphenyl)-4-(2-pyrrolidin-3-yloxyethoxy)butan-1-one?
The InChIKey is SWUOEAXZTAZLDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO3/c1-3-16(2)17-6-8-18(9-7-17)20(22)5-4-12-23-13-14-24-19-10-11-21-15-19/h6-9,16,19,21H,3-5,10-15H2,1-2H3.
What are the key properties of 1-(4-butan-2-ylphenyl)-4-(2-pyrrolidin-3-yloxyethoxy)butan-1-one?
1-(4-butan-2-ylphenyl)-4-(2-pyrrolidin-3-yloxyethoxy)butan-1-one has a molecular weight of 333.47 g/mol, XLogP of 3.56, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butan-2-ylphenyl)-4-(2-pyrrolidin-3-yloxyethoxy)butan-1-one is sourced from PubChem (CID 158916885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).