1-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-(3,4-dimethylphenyl)butane-1,4-dione

C22H24BrNO2 — CID 55945610

IUPAC1-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-(3,4-dimethylphenyl)butane-1,4-dione
SMILESCc1ccc(C(=O)CCC(=O)N2CCCC2c2cccc(Br)c2)cc1C
InChIInChI=1S/C22H24BrNO2/c1-15-8-9-18(13-16(15)2)21(25)10-11-22(26)24-12-4-7-20(24)17-5-3-6-19(23)14-17/h3,5-6,8-9,13-14,20H,4,7,10-12H2,1-2H3
InChIKeyQKBOFYIFWDSCBS-UHFFFAOYSA-N
MW414.34 g/mol
LogP5.39
Rot. Bonds5

About 1-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-(3,4-dimethylphenyl)butane-1,4-dione

1-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-(3,4-dimethylphenyl)butane-1,4-dione (PubChem CID 55945610) has the molecular formula C22H24BrNO2 and a molecular weight of 414.34 g/mol. Its IUPAC name is 1-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-(3,4-dimethylphenyl)butane-1,4-dione.

Molecular Properties

Compound Name1-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-(3,4-dimethylphenyl)butane-1,4-dione
PubChem CID55945610
Molecular FormulaC22H24BrNO2
Molecular Weight414.34 g/mol
Exact Mass413.10
IUPAC Name1-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-(3,4-dimethylphenyl)butane-1,4-dione
SMILESCc1ccc(C(=O)CCC(=O)N2CCCC2c2cccc(Br)c2)cc1C
InChIInChI=1S/C22H24BrNO2/c1-15-8-9-18(13-16(15)2)21(25)10-11-22(26)24-12-4-7-20(24)17-5-3-6-19(23)14-17/h3,5-6,8-9,13-14,20H,4,7,10-12H2,1-2H3
InChIKeyQKBOFYIFWDSCBS-UHFFFAOYSA-N
XLogP5.39
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.34
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-(3,4-dimethylphenyl)butane-1,4-dione with MolForge

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Related Compounds

3-amino-1-[2-(3-bromophenyl)pyrrolidin-1-yl]propan-1-one
CID 54872368
3-amino-1-[2-(3-bromophenyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119291405
N-[6-[2-(3-bromophenyl)pyrrolidin-1-yl]-6-oxohexyl]acetamide
CID 60536010
1-[2-(3-bromophenyl)pyrrolidin-1-yl]butane-1,3-dione
CID 54876524
3-amino-1-[(2S)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]propan-1-one
CID 124509659
1-[(2R)-2-(3-bromophenyl)pyrrolidin-1-yl]-3-(pyrimidin-2-ylamino)propan-1-one
CID 52532817
N-[4-[(2R)-2-(3-bromophenyl)pyrrolidin-1-yl]-4-oxobutyl]cyclopropanecarboxamide
CID 52500706
1-[2-(3-bromophenyl)pyrrolidin-1-yl]-2-(cyclopropylmethylamino)ethanone
CID 60947846
2-(2-aminoethoxy)-1-[2-(3-bromophenyl)pyrrolidin-1-yl]ethanone
CID 79473592
tert-butyl (2R)-2-(3-bromophenyl)pyrrolidine-1-carboxylate
CID 86332501
N-benzyl-1-[4-(3,4-dimethylphenyl)-4-oxobutanoyl]pyrrolidine-2-carboxamide
CID 110625844
1-[2-(3-bromophenyl)pyrrolidin-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 55890097

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-(3,4-dimethylphenyl)butane-1,4-dione?
The IUPAC name of 1-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-(3,4-dimethylphenyl)butane-1,4-dione (CID 55945610) is 1-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-(3,4-dimethylphenyl)butane-1,4-dione.
What is the SMILES notation for 1-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-(3,4-dimethylphenyl)butane-1,4-dione?
The canonical SMILES for 1-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-(3,4-dimethylphenyl)butane-1,4-dione is Cc1ccc(C(=O)CCC(=O)N2CCCC2c2cccc(Br)c2)cc1C.
What is the InChIKey of 1-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-(3,4-dimethylphenyl)butane-1,4-dione?
The InChIKey is QKBOFYIFWDSCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrNO2/c1-15-8-9-18(13-16(15)2)21(25)10-11-22(26)24-12-4-7-20(24)17-5-3-6-19(23)14-17/h3,5-6,8-9,13-14,20H,4,7,10-12H2,1-2H3.
What are the key properties of 1-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-(3,4-dimethylphenyl)butane-1,4-dione?
1-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-(3,4-dimethylphenyl)butane-1,4-dione has a molecular weight of 414.34 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-(3,4-dimethylphenyl)butane-1,4-dione is sourced from PubChem (CID 55945610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).