(4-benzylsulfanylphenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone

C20H24N2OS — CID 119541802

IUPAC(4-benzylsulfanylphenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
SMILESCNCC1CCN(C(=O)c2ccc(SCc3ccccc3)cc2)C1
InChIInChI=1S/C20H24N2OS/c1-21-13-17-11-12-22(14-17)20(23)18-7-9-19(10-8-18)24-15-16-5-3-2-4-6-16/h2-10,17,21H,11-15H2,1H3
InChIKeyCQHDLWKHAIBAFD-UHFFFAOYSA-N
MW340.49 g/mol
LogP3.66
Rot. Bonds6

About (4-benzylsulfanylphenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone

(4-benzylsulfanylphenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone (PubChem CID 119541802) has the molecular formula C20H24N2OS and a molecular weight of 340.49 g/mol. Its IUPAC name is (4-benzylsulfanylphenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-benzylsulfanylphenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
PubChem CID119541802
Molecular FormulaC20H24N2OS
Molecular Weight340.49 g/mol
Exact Mass340.16
IUPAC Name(4-benzylsulfanylphenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
SMILESCNCC1CCN(C(=O)c2ccc(SCc3ccccc3)cc2)C1
InChIInChI=1S/C20H24N2OS/c1-21-13-17-11-12-22(14-17)20(23)18-7-9-19(10-8-18)24-15-16-5-3-2-4-6-16/h2-10,17,21H,11-15H2,1H3
InChIKeyCQHDLWKHAIBAFD-UHFFFAOYSA-N
XLogP3.66
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-benzylsulfanylphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119398266
[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone
CID 125146017
[3-(methylaminomethyl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone;hydrochloride
CID 119542048
(4-fluorophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 63264042
(4-iodophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 55168665
[4-(methylaminomethyl)piperidin-1-yl]-phenylmethanone
CID 22983162
1-(4-benzylsulfanylbenzoyl)piperidine-3-carboxylic acid
CID 119167690
2-[1-[4-(phenylsulfanylmethyl)benzoyl]piperidin-4-yl]acetic acid
CID 119178245
[3-(methylaminomethyl)pyrrolidin-1-yl]-(4-propylphenyl)methanone;hydrochloride
CID 119541577
(4-methylpiperidin-1-yl)-[4-(phenylsulfanylmethyl)phenyl]methanone
CID 17312948
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-phenylethanone
CID 55168474
2-benzylsulfanyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119539076

Frequently Asked Questions

What is the IUPAC name of (4-benzylsulfanylphenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (4-benzylsulfanylphenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone (CID 119541802) is (4-benzylsulfanylphenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-benzylsulfanylphenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (4-benzylsulfanylphenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone is CNCC1CCN(C(=O)c2ccc(SCc3ccccc3)cc2)C1.
What is the InChIKey of (4-benzylsulfanylphenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The InChIKey is CQHDLWKHAIBAFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2OS/c1-21-13-17-11-12-22(14-17)20(23)18-7-9-19(10-8-18)24-15-16-5-3-2-4-6-16/h2-10,17,21H,11-15H2,1H3.
What are the key properties of (4-benzylsulfanylphenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone?
(4-benzylsulfanylphenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone has a molecular weight of 340.49 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylsulfanylphenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 119541802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).