1-(1-benzyl-4-ethylpyrrolidin-3-yl)ethanone;hex-3-en-2-one;N-(methoxymethyl)-1-phenyl-N-(trimethylsilylmethyl)methanamine

C34H54N2O3Si — CID 159622637

IUPAC1-(1-benzyl-4-ethylpyrrolidin-3-yl)ethanone;hex-3-en-2-one;N-(methoxymethyl)-1-phenyl-N-(trimethylsilylmethyl)methanamine
SMILESCCC1CN(Cc2ccccc2)CC1C(C)=O.CCC=CC(C)=O.COCN(Cc1ccccc1)C[Si](C)(C)C
InChIInChI=1S/C15H21NO.C13H23NOSi.C6H10O/c1-3-14-10-16(11-15(14)12(2)17)9-13-7-5-4-6-8-13;1-15-11-14(12-16(2,3)4)10-13-8-6-5-7-9-13;1-3-4-5-6(2)7/h4-8,14-15H,3,9-11H2,1-2H3;5-9H,10-12H2,1-4H3;4-5H,3H2,1-2H3
InChIKeyMOBUVWAPUOXWNN-UHFFFAOYSA-N
MW566.90 g/mol
LogP7.25
Rot. Bonds12

About 1-(1-benzyl-4-ethylpyrrolidin-3-yl)ethanone;hex-3-en-2-one;N-(methoxymethyl)-1-phenyl-N-(trimethylsilylmethyl)methanamine

1-(1-benzyl-4-ethylpyrrolidin-3-yl)ethanone;hex-3-en-2-one;N-(methoxymethyl)-1-phenyl-N-(trimethylsilylmethyl)methanamine (PubChem CID 159622637) has the molecular formula C34H54N2O3Si and a molecular weight of 566.90 g/mol. Its IUPAC name is 1-(1-benzyl-4-ethylpyrrolidin-3-yl)ethanone;hex-3-en-2-one;N-(methoxymethyl)-1-phenyl-N-(trimethylsilylmethyl)methanamine.

Molecular Properties

Compound Name1-(1-benzyl-4-ethylpyrrolidin-3-yl)ethanone;hex-3-en-2-one;N-(methoxymethyl)-1-phenyl-N-(trimethylsilylmethyl)methanamine
PubChem CID159622637
Molecular FormulaC34H54N2O3Si
Molecular Weight566.90 g/mol
Exact Mass566.39
IUPAC Name1-(1-benzyl-4-ethylpyrrolidin-3-yl)ethanone;hex-3-en-2-one;N-(methoxymethyl)-1-phenyl-N-(trimethylsilylmethyl)methanamine
SMILESCCC1CN(Cc2ccccc2)CC1C(C)=O.CCC=CC(C)=O.COCN(Cc1ccccc1)C[Si](C)(C)C
InChIInChI=1S/C15H21NO.C13H23NOSi.C6H10O/c1-3-14-10-16(11-15(14)12(2)17)9-13-7-5-4-6-8-13;1-15-11-14(12-16(2,3)4)10-13-8-6-5-7-9-13;1-3-4-5-6(2)7/h4-8,14-15H,3,9-11H2,1-2H3;5-9H,10-12H2,1-4H3;4-5H,3H2,1-2H3
InChIKeyMOBUVWAPUOXWNN-UHFFFAOYSA-N
XLogP7.25
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.90
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (4R)-1-[(4-methoxyphenyl)methyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylate;ethyl (E)-3-(2-methylphenyl)prop-2-enoate;N-(methoxymethyl)-1-(4-methoxyphenyl)-N-(trimethylsilylmethyl)methanamine
CID 91203774
sodium;1-O-tert-butyl 3-O-ethyl (3S,4S)-4-methylpyrrolidine-1,3-dicarboxylate;tert-butyl (3S,4S)-3-methyl-4-propanoylpyrrolidine-1-carboxylate;2-chloroacetate;ethyl 1-benzyl-4-methylpyrrolidine-3-carboxylate;ethyl (3S,4S)-1-benzyl-4-methylpyrrolidine-3-carboxylate;ethyl (E)-but-2-enoate;N-(methoxymethyl)-1-phenyl-N-(trimethylsilylmethyl)methanamine;sulfane
CID 159818453
(3S,4R)-1-benzyl-4-ethylpyrrolidin-3-ol
CID 57045077
1-benzyl-4-ethylpyrrolidin-3-ol
CID 18939335
methyl 1-benzyl-4-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 68912699
ethyl 1-benzyl-4-(2-methylpropyl)pyrrolidine-3-carboxylate
CID 20662771
ethyl 1-benzyl-3-ethylpiperidine-4-carboxylate
CID 146401947
2-benzyl-5-(2-phenylethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carbaldehyde;N-(methoxymethyl)-1-phenyl-N-(trimethylsilylmethyl)methanamine;1-(2-phenylethyl)-3,6-dihydro-2H-pyridine-5-carbaldehyde
CID 159434819
1-[(3S,4S)-4-(benzenesulfonyl)-1-benzylpyrrolidin-3-yl]ethanone
CID 135050189
methyl 2-(4-benzoyl-1-benzyl-5-ethylpiperidin-3-yl)acetate
CID 102081555
(4S)-4-benzyl-3-[(3S,4S)-1-benzyl-4-ethylpyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one
CID 22871826
(3R,4R)-1-benzyl-3-ethyl-4-methylpyrrolidine
CID 58977426

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-4-ethylpyrrolidin-3-yl)ethanone;hex-3-en-2-one;N-(methoxymethyl)-1-phenyl-N-(trimethylsilylmethyl)methanamine?
The IUPAC name of 1-(1-benzyl-4-ethylpyrrolidin-3-yl)ethanone;hex-3-en-2-one;N-(methoxymethyl)-1-phenyl-N-(trimethylsilylmethyl)methanamine (CID 159622637) is 1-(1-benzyl-4-ethylpyrrolidin-3-yl)ethanone;hex-3-en-2-one;N-(methoxymethyl)-1-phenyl-N-(trimethylsilylmethyl)methanamine.
What is the SMILES notation for 1-(1-benzyl-4-ethylpyrrolidin-3-yl)ethanone;hex-3-en-2-one;N-(methoxymethyl)-1-phenyl-N-(trimethylsilylmethyl)methanamine?
The canonical SMILES for 1-(1-benzyl-4-ethylpyrrolidin-3-yl)ethanone;hex-3-en-2-one;N-(methoxymethyl)-1-phenyl-N-(trimethylsilylmethyl)methanamine is CCC1CN(Cc2ccccc2)CC1C(C)=O.CCC=CC(C)=O.COCN(Cc1ccccc1)C[Si](C)(C)C.
What is the InChIKey of 1-(1-benzyl-4-ethylpyrrolidin-3-yl)ethanone;hex-3-en-2-one;N-(methoxymethyl)-1-phenyl-N-(trimethylsilylmethyl)methanamine?
The InChIKey is MOBUVWAPUOXWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO.C13H23NOSi.C6H10O/c1-3-14-10-16(11-15(14)12(2)17)9-13-7-5-4-6-8-13;1-15-11-14(12-16(2,3)4)10-13-8-6-5-7-9-13;1-3-4-5-6(2)7/h4-8,14-15H,3,9-11H2,1-2H3;5-9H,10-12H2,1-4H3;4-5H,3H2,1-2H3.
What are the key properties of 1-(1-benzyl-4-ethylpyrrolidin-3-yl)ethanone;hex-3-en-2-one;N-(methoxymethyl)-1-phenyl-N-(trimethylsilylmethyl)methanamine?
1-(1-benzyl-4-ethylpyrrolidin-3-yl)ethanone;hex-3-en-2-one;N-(methoxymethyl)-1-phenyl-N-(trimethylsilylmethyl)methanamine has a molecular weight of 566.90 g/mol, XLogP of 7.25, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzyl-4-ethylpyrrolidin-3-yl)ethanone;hex-3-en-2-one;N-(methoxymethyl)-1-phenyl-N-(trimethylsilylmethyl)methanamine is sourced from PubChem (CID 159622637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).