4-(4-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)butan-1-one

C21H25NO — CID 174252989

IUPAC4-(4-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)butan-1-one
SMILESCc1ccc(CCCC(=O)c2ccc(N3CCCC3)cc2)cc1
InChIInChI=1S/C21H25NO/c1-17-7-9-18(10-8-17)5-4-6-21(23)19-11-13-20(14-12-19)22-15-2-3-16-22/h7-14H,2-6,15-16H2,1H3
InChIKeyUAQWJVLQCJLWEO-UHFFFAOYSA-N
MW307.44 g/mol
LogP4.80
Rot. Bonds6

About 4-(4-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)butan-1-one

4-(4-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)butan-1-one (PubChem CID 174252989) has the molecular formula C21H25NO and a molecular weight of 307.44 g/mol. Its IUPAC name is 4-(4-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)butan-1-one.

Molecular Properties

Compound Name4-(4-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)butan-1-one
PubChem CID174252989
Molecular FormulaC21H25NO
Molecular Weight307.44 g/mol
Exact Mass307.19
IUPAC Name4-(4-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)butan-1-one
SMILESCc1ccc(CCCC(=O)c2ccc(N3CCCC3)cc2)cc1
InChIInChI=1S/C21H25NO/c1-17-7-9-18(10-8-17)5-4-6-21(23)19-11-13-20(14-12-19)22-15-2-3-16-22/h7-14H,2-6,15-16H2,1H3
InChIKeyUAQWJVLQCJLWEO-UHFFFAOYSA-N
XLogP4.80
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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ethyl 3-[4-(azepan-1-yl)phenyl]propanoate
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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)butan-1-one?
The IUPAC name of 4-(4-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)butan-1-one (CID 174252989) is 4-(4-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)butan-1-one.
What is the SMILES notation for 4-(4-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)butan-1-one?
The canonical SMILES for 4-(4-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)butan-1-one is Cc1ccc(CCCC(=O)c2ccc(N3CCCC3)cc2)cc1.
What is the InChIKey of 4-(4-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)butan-1-one?
The InChIKey is UAQWJVLQCJLWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO/c1-17-7-9-18(10-8-17)5-4-6-21(23)19-11-13-20(14-12-19)22-15-2-3-16-22/h7-14H,2-6,15-16H2,1H3.
What are the key properties of 4-(4-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)butan-1-one?
4-(4-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)butan-1-one has a molecular weight of 307.44 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)butan-1-one is sourced from PubChem (CID 174252989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).