7-(3-methylphenyl)-1-pyrrolidin-1-ylheptan-1-one

C18H27NO — CID 155528442

IUPAC7-(3-methylphenyl)-1-pyrrolidin-1-ylheptan-1-one
SMILESCc1cccc(CCCCCCC(=O)N2CCCC2)c1
InChIInChI=1S/C18H27NO/c1-16-9-8-11-17(15-16)10-4-2-3-5-12-18(20)19-13-6-7-14-19/h8-9,11,15H,2-7,10,12-14H2,1H3
InChIKeyLBVALFMOECMORH-UHFFFAOYSA-N
MW273.42 g/mol
LogP4.11
Rot. Bonds7

About 7-(3-methylphenyl)-1-pyrrolidin-1-ylheptan-1-one

7-(3-methylphenyl)-1-pyrrolidin-1-ylheptan-1-one (PubChem CID 155528442) has the molecular formula C18H27NO and a molecular weight of 273.42 g/mol. Its IUPAC name is 7-(3-methylphenyl)-1-pyrrolidin-1-ylheptan-1-one.

Molecular Properties

Compound Name7-(3-methylphenyl)-1-pyrrolidin-1-ylheptan-1-one
PubChem CID155528442
Molecular FormulaC18H27NO
Molecular Weight273.42 g/mol
Exact Mass273.21
IUPAC Name7-(3-methylphenyl)-1-pyrrolidin-1-ylheptan-1-one
SMILESCc1cccc(CCCCCCC(=O)N2CCCC2)c1
InChIInChI=1S/C18H27NO/c1-16-9-8-11-17(15-16)10-4-2-3-5-12-18(20)19-13-6-7-14-19/h8-9,11,15H,2-7,10,12-14H2,1H3
InChIKeyLBVALFMOECMORH-UHFFFAOYSA-N
XLogP4.11
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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N-[3-(azepan-1-yl)-3-oxopropyl]-N-[(3-methylphenyl)methyl]acetamide
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1-methyl-3-[8-(3-methylphenyl)octyl]benzene
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Frequently Asked Questions

What is the IUPAC name of 7-(3-methylphenyl)-1-pyrrolidin-1-ylheptan-1-one?
The IUPAC name of 7-(3-methylphenyl)-1-pyrrolidin-1-ylheptan-1-one (CID 155528442) is 7-(3-methylphenyl)-1-pyrrolidin-1-ylheptan-1-one.
What is the SMILES notation for 7-(3-methylphenyl)-1-pyrrolidin-1-ylheptan-1-one?
The canonical SMILES for 7-(3-methylphenyl)-1-pyrrolidin-1-ylheptan-1-one is Cc1cccc(CCCCCCC(=O)N2CCCC2)c1.
What is the InChIKey of 7-(3-methylphenyl)-1-pyrrolidin-1-ylheptan-1-one?
The InChIKey is LBVALFMOECMORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO/c1-16-9-8-11-17(15-16)10-4-2-3-5-12-18(20)19-13-6-7-14-19/h8-9,11,15H,2-7,10,12-14H2,1H3.
What are the key properties of 7-(3-methylphenyl)-1-pyrrolidin-1-ylheptan-1-one?
7-(3-methylphenyl)-1-pyrrolidin-1-ylheptan-1-one has a molecular weight of 273.42 g/mol, XLogP of 4.11, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-methylphenyl)-1-pyrrolidin-1-ylheptan-1-one is sourced from PubChem (CID 155528442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).