ethane;3-methyl-3-(4-methylphenyl)-1-pyrrolidin-1-ylbutan-2-one

C18H29NO — CID 142833151

IUPACethane;3-methyl-3-(4-methylphenyl)-1-pyrrolidin-1-ylbutan-2-one
SMILESCC.Cc1ccc(C(C)(C)C(=O)CN2CCCC2)cc1
InChIInChI=1S/C16H23NO.C2H6/c1-13-6-8-14(9-7-13)16(2,3)15(18)12-17-10-4-5-11-17;1-2/h6-9H,4-5,10-12H2,1-3H3;1-2H3
InChIKeyBCWHQYBLISRQCK-UHFFFAOYSA-N
MW275.44 g/mol
LogP3.96
Rot. Bonds4

About ethane;3-methyl-3-(4-methylphenyl)-1-pyrrolidin-1-ylbutan-2-one

ethane;3-methyl-3-(4-methylphenyl)-1-pyrrolidin-1-ylbutan-2-one (PubChem CID 142833151) has the molecular formula C18H29NO and a molecular weight of 275.44 g/mol. Its IUPAC name is ethane;3-methyl-3-(4-methylphenyl)-1-pyrrolidin-1-ylbutan-2-one.

Molecular Properties

Compound Nameethane;3-methyl-3-(4-methylphenyl)-1-pyrrolidin-1-ylbutan-2-one
PubChem CID142833151
Molecular FormulaC18H29NO
Molecular Weight275.44 g/mol
Exact Mass275.22
IUPAC Nameethane;3-methyl-3-(4-methylphenyl)-1-pyrrolidin-1-ylbutan-2-one
SMILESCC.Cc1ccc(C(C)(C)C(=O)CN2CCCC2)cc1
InChIInChI=1S/C16H23NO.C2H6/c1-13-6-8-14(9-7-13)16(2,3)15(18)12-17-10-4-5-11-17;1-2/h6-9H,4-5,10-12H2,1-3H3;1-2H3
InChIKeyBCWHQYBLISRQCK-UHFFFAOYSA-N
XLogP3.96
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.44
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-3-(4-methylphenyl)-1-pyrrolidin-1-ylhexan-2-one
CID 142833125
ethane;1-(4-methylphenyl)-2-pyrrolidin-1-ylethanone
CID 156853457
ethane;methanol;2-methyl-2-(4-methylphenyl)pentan-3-one
CID 143507442
2-methyl-2-(4-methylphenyl)-1-piperidin-1-ylpropan-1-one
CID 113198016
3-(4-tert-butylphenyl)-4-pyrrolidin-1-ylbut-2-enoic acid
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4-methyl-N-[2-[(2-piperidin-1-ylacetyl)amino]ethyl]benzamide
CID 3367291
2-(azepan-1-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 108997193
N-methyl-N-(4-methylphenyl)-2-piperidin-1-ylacetamide
CID 21061007
3,3-dimethyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-2-one
CID 110709795
2-[4-(carboxymethyl)-7-[(4-methylphenyl)methyl]-1,4,7-triazacyclododec-1-yl]acetic acid
CID 170226705
1-[1-(4-methylphenyl)cyclobutyl]-2-pyrrolidin-1-ylethanone
CID 59019691
3-methyl-1-(4-methylphenyl)-3-pyrrolidin-1-ylbutan-2-one
CID 79056100

Frequently Asked Questions

What is the IUPAC name of ethane;3-methyl-3-(4-methylphenyl)-1-pyrrolidin-1-ylbutan-2-one?
The IUPAC name of ethane;3-methyl-3-(4-methylphenyl)-1-pyrrolidin-1-ylbutan-2-one (CID 142833151) is ethane;3-methyl-3-(4-methylphenyl)-1-pyrrolidin-1-ylbutan-2-one.
What is the SMILES notation for ethane;3-methyl-3-(4-methylphenyl)-1-pyrrolidin-1-ylbutan-2-one?
The canonical SMILES for ethane;3-methyl-3-(4-methylphenyl)-1-pyrrolidin-1-ylbutan-2-one is CC.Cc1ccc(C(C)(C)C(=O)CN2CCCC2)cc1.
What is the InChIKey of ethane;3-methyl-3-(4-methylphenyl)-1-pyrrolidin-1-ylbutan-2-one?
The InChIKey is BCWHQYBLISRQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO.C2H6/c1-13-6-8-14(9-7-13)16(2,3)15(18)12-17-10-4-5-11-17;1-2/h6-9H,4-5,10-12H2,1-3H3;1-2H3.
What are the key properties of ethane;3-methyl-3-(4-methylphenyl)-1-pyrrolidin-1-ylbutan-2-one?
ethane;3-methyl-3-(4-methylphenyl)-1-pyrrolidin-1-ylbutan-2-one has a molecular weight of 275.44 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methyl-3-(4-methylphenyl)-1-pyrrolidin-1-ylbutan-2-one is sourced from PubChem (CID 142833151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).