2-(methylamino)-1-[3-(3-phenylpropoxy)pyrrolidin-1-yl]ethanone

C16H24N2O2 — CID 119815560

IUPAC2-(methylamino)-1-[3-(3-phenylpropoxy)pyrrolidin-1-yl]ethanone
SMILESCNCC(=O)N1CCC(OCCCc2ccccc2)C1
InChIInChI=1S/C16H24N2O2/c1-17-12-16(19)18-10-9-15(13-18)20-11-5-8-14-6-3-2-4-7-14/h2-4,6-7,15,17H,5,8-13H2,1H3
InChIKeyQWQPRQMFDAGWOH-UHFFFAOYSA-N
MW276.38 g/mol
LogP1.46
Rot. Bonds7

About 2-(methylamino)-1-[3-(3-phenylpropoxy)pyrrolidin-1-yl]ethanone

2-(methylamino)-1-[3-(3-phenylpropoxy)pyrrolidin-1-yl]ethanone (PubChem CID 119815560) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 2-(methylamino)-1-[3-(3-phenylpropoxy)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(methylamino)-1-[3-(3-phenylpropoxy)pyrrolidin-1-yl]ethanone
PubChem CID119815560
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name2-(methylamino)-1-[3-(3-phenylpropoxy)pyrrolidin-1-yl]ethanone
SMILESCNCC(=O)N1CCC(OCCCc2ccccc2)C1
InChIInChI=1S/C16H24N2O2/c1-17-12-16(19)18-10-9-15(13-18)20-11-5-8-14-6-3-2-4-7-14/h2-4,6-7,15,17H,5,8-13H2,1H3
InChIKeyQWQPRQMFDAGWOH-UHFFFAOYSA-N
XLogP1.46
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(hydroxymethyl)cyclopropyl]-1-[(3S)-3-(3-phenylpropoxy)pyrrolidin-1-yl]ethanone
CID 97015364
(1-aminocyclopropyl)-[3-(3-phenylpropoxy)pyrrolidin-1-yl]methanone;hydrochloride
CID 119815537
2-amino-2-phenyl-1-[3-(3-phenylpropoxy)pyrrolidin-1-yl]ethanone
CID 119341905
2-[3-(3-phenylpropoxy)pyrrolidine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 120977041
4-[[[3-(3-phenylpropoxy)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid
CID 122020316
furan-2-yl-[3-(3-phenylpropoxy)pyrrolidin-1-yl]methanone
CID 71860926
4-[3-(3-phenylpropoxy)pyrrolidine-1-carbonyl]benzamide
CID 119152144
(1-methoxycyclopentyl)-[3-(3-phenylpropoxy)pyrrolidin-1-yl]methanone
CID 166225739
2-(methylamino)-1-[3-(3-methylbutoxy)pyrrolidin-1-yl]ethanone
CID 119789471
furan-3-yl-[3-(3-phenylpropoxy)pyrrolidin-1-yl]methanone
CID 71976252
(3S)-3-(3-phenylpropoxy)-N-pyridin-3-ylpyrrolidine-1-carboxamide
CID 96560292
(2-methyl-1H-pyrrol-3-yl)-[3-(3-phenylpropoxy)pyrrolidin-1-yl]methanone
CID 71860925

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-1-[3-(3-phenylpropoxy)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(methylamino)-1-[3-(3-phenylpropoxy)pyrrolidin-1-yl]ethanone (CID 119815560) is 2-(methylamino)-1-[3-(3-phenylpropoxy)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(methylamino)-1-[3-(3-phenylpropoxy)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(methylamino)-1-[3-(3-phenylpropoxy)pyrrolidin-1-yl]ethanone is CNCC(=O)N1CCC(OCCCc2ccccc2)C1.
What is the InChIKey of 2-(methylamino)-1-[3-(3-phenylpropoxy)pyrrolidin-1-yl]ethanone?
The InChIKey is QWQPRQMFDAGWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-17-12-16(19)18-10-9-15(13-18)20-11-5-8-14-6-3-2-4-7-14/h2-4,6-7,15,17H,5,8-13H2,1H3.
What are the key properties of 2-(methylamino)-1-[3-(3-phenylpropoxy)pyrrolidin-1-yl]ethanone?
2-(methylamino)-1-[3-(3-phenylpropoxy)pyrrolidin-1-yl]ethanone has a molecular weight of 276.38 g/mol, XLogP of 1.46, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-1-[3-(3-phenylpropoxy)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 119815560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).