2-amino-2-(4-methylphenyl)-1-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]ethanone

C20H24N2OS — CID 120668987

IUPAC2-amino-2-(4-methylphenyl)-1-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]ethanone
SMILESCc1ccc(C(N)C(=O)N2CCC(CSc3ccccc3)C2)cc1
InChIInChI=1S/C20H24N2OS/c1-15-7-9-17(10-8-15)19(21)20(23)22-12-11-16(13-22)14-24-18-5-3-2-4-6-18/h2-10,16,19H,11-14,21H2,1H3
InChIKeyFHUCBBAMGCIUNT-UHFFFAOYSA-N
MW340.49 g/mol
LogP3.64
Rot. Bonds5

About 2-amino-2-(4-methylphenyl)-1-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]ethanone

2-amino-2-(4-methylphenyl)-1-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]ethanone (PubChem CID 120668987) has the molecular formula C20H24N2OS and a molecular weight of 340.49 g/mol. Its IUPAC name is 2-amino-2-(4-methylphenyl)-1-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-amino-2-(4-methylphenyl)-1-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]ethanone
PubChem CID120668987
Molecular FormulaC20H24N2OS
Molecular Weight340.49 g/mol
Exact Mass340.16
IUPAC Name2-amino-2-(4-methylphenyl)-1-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]ethanone
SMILESCc1ccc(C(N)C(=O)N2CCC(CSc3ccccc3)C2)cc1
InChIInChI=1S/C20H24N2OS/c1-15-7-9-17(10-8-15)19(21)20(23)22-12-11-16(13-22)14-24-18-5-3-2-4-6-18/h2-10,16,19H,11-14,21H2,1H3
InChIKeyFHUCBBAMGCIUNT-UHFFFAOYSA-N
XLogP3.64
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-4-methylsulfanyl-1-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]butan-1-one
CID 119338532
(2S)-2-amino-3-phenyl-1-[(3S)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one
CID 99849554
(2R)-2-methylsulfanyl-1-[(3R)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one
CID 96568475
(2R)-2-(4-hydroxyphenyl)-2-methoxy-1-[(3R)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]ethanone
CID 99784449
2-amino-1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-(4-methylphenyl)ethanone
CID 106312840
2-amino-2-(4-methylphenyl)-1-[3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]ethanone;dihydrochloride
CID 120670473
2-amino-2-phenyl-1-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one
CID 120593719
ethyl 4-(phenylsulfanylmethyl)piperidine-1-carboxylate
CID 110672480
(3S)-N-cyclopropyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboxamide
CID 96566331
2-amino-2-phenyl-1-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone;dihydrochloride
CID 119892520
(5-methylfuran-2-yl)-[(3R)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]methanone
CID 97318596
2-amino-1-(3-ethylpiperidin-1-yl)-2-phenylethanone
CID 43584547

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(4-methylphenyl)-1-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-amino-2-(4-methylphenyl)-1-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]ethanone (CID 120668987) is 2-amino-2-(4-methylphenyl)-1-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-amino-2-(4-methylphenyl)-1-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-amino-2-(4-methylphenyl)-1-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]ethanone is Cc1ccc(C(N)C(=O)N2CCC(CSc3ccccc3)C2)cc1.
What is the InChIKey of 2-amino-2-(4-methylphenyl)-1-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is FHUCBBAMGCIUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2OS/c1-15-7-9-17(10-8-15)19(21)20(23)22-12-11-16(13-22)14-24-18-5-3-2-4-6-18/h2-10,16,19H,11-14,21H2,1H3.
What are the key properties of 2-amino-2-(4-methylphenyl)-1-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]ethanone?
2-amino-2-(4-methylphenyl)-1-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 340.49 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(4-methylphenyl)-1-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 120668987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).