(3-ethylpyrrolidin-3-yl)-[3-(2-methylpropyl)phenyl]methanone

C17H25NO — CID 116570462

IUPAC(3-ethylpyrrolidin-3-yl)-[3-(2-methylpropyl)phenyl]methanone
SMILESCCC1(C(=O)c2cccc(CC(C)C)c2)CCNC1
InChIInChI=1S/C17H25NO/c1-4-17(8-9-18-12-17)16(19)15-7-5-6-14(11-15)10-13(2)3/h5-7,11,13,18H,4,8-10,12H2,1-3H3
InChIKeyKGWPTOHUQRPGKY-UHFFFAOYSA-N
MW259.39 g/mol
LogP3.46
Rot. Bonds5

About (3-ethylpyrrolidin-3-yl)-[3-(2-methylpropyl)phenyl]methanone

(3-ethylpyrrolidin-3-yl)-[3-(2-methylpropyl)phenyl]methanone (PubChem CID 116570462) has the molecular formula C17H25NO and a molecular weight of 259.39 g/mol. Its IUPAC name is (3-ethylpyrrolidin-3-yl)-[3-(2-methylpropyl)phenyl]methanone.

Molecular Properties

Compound Name(3-ethylpyrrolidin-3-yl)-[3-(2-methylpropyl)phenyl]methanone
PubChem CID116570462
Molecular FormulaC17H25NO
Molecular Weight259.39 g/mol
Exact Mass259.19
IUPAC Name(3-ethylpyrrolidin-3-yl)-[3-(2-methylpropyl)phenyl]methanone
SMILESCCC1(C(=O)c2cccc(CC(C)C)c2)CCNC1
InChIInChI=1S/C17H25NO/c1-4-17(8-9-18-12-17)16(19)15-7-5-6-14(11-15)10-13(2)3/h5-7,11,13,18H,4,8-10,12H2,1-3H3
InChIKeyKGWPTOHUQRPGKY-UHFFFAOYSA-N
XLogP3.46
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3-ethylpyrrolidin-3-yl)-[3-(2-methylpropyl)phenyl]methanone?
The IUPAC name of (3-ethylpyrrolidin-3-yl)-[3-(2-methylpropyl)phenyl]methanone (CID 116570462) is (3-ethylpyrrolidin-3-yl)-[3-(2-methylpropyl)phenyl]methanone.
What is the SMILES notation for (3-ethylpyrrolidin-3-yl)-[3-(2-methylpropyl)phenyl]methanone?
The canonical SMILES for (3-ethylpyrrolidin-3-yl)-[3-(2-methylpropyl)phenyl]methanone is CCC1(C(=O)c2cccc(CC(C)C)c2)CCNC1.
What is the InChIKey of (3-ethylpyrrolidin-3-yl)-[3-(2-methylpropyl)phenyl]methanone?
The InChIKey is KGWPTOHUQRPGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO/c1-4-17(8-9-18-12-17)16(19)15-7-5-6-14(11-15)10-13(2)3/h5-7,11,13,18H,4,8-10,12H2,1-3H3.
What are the key properties of (3-ethylpyrrolidin-3-yl)-[3-(2-methylpropyl)phenyl]methanone?
(3-ethylpyrrolidin-3-yl)-[3-(2-methylpropyl)phenyl]methanone has a molecular weight of 259.39 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethylpyrrolidin-3-yl)-[3-(2-methylpropyl)phenyl]methanone is sourced from PubChem (CID 116570462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).