2-(4-methoxyphenyl)sulfanyl-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one

C16H24N2O2S — CID 119648697

IUPAC2-(4-methoxyphenyl)sulfanyl-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
SMILESCNCC1CCCN1C(=O)C(C)Sc1ccc(OC)cc1
InChIInChI=1S/C16H24N2O2S/c1-12(21-15-8-6-14(20-3)7-9-15)16(19)18-10-4-5-13(18)11-17-2/h6-9,12-13,17H,4-5,10-11H2,1-3H3
InChIKeyILLWCFDIQWKBOJ-UHFFFAOYSA-N
MW308.45 g/mol
LogP2.39
Rot. Bonds6

About 2-(4-methoxyphenyl)sulfanyl-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one

2-(4-methoxyphenyl)sulfanyl-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one (PubChem CID 119648697) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)sulfanyl-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(4-methoxyphenyl)sulfanyl-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
PubChem CID119648697
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name2-(4-methoxyphenyl)sulfanyl-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
SMILESCNCC1CCCN1C(=O)C(C)Sc1ccc(OC)cc1
InChIInChI=1S/C16H24N2O2S/c1-12(21-15-8-6-14(20-3)7-9-15)16(19)18-10-4-5-13(18)11-17-2/h6-9,12-13,17H,4-5,10-11H2,1-3H3
InChIKeyILLWCFDIQWKBOJ-UHFFFAOYSA-N
XLogP2.39
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-methoxyphenoxy)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119651488
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-bromophenyl)sulfanylpropan-1-one
CID 119634507
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-chlorophenyl)sulfanylpropan-1-one
CID 119631438
2-(4-methoxyphenyl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one
CID 132760012
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(4-methoxyphenyl)sulfanylpropan-1-one
CID 119621716
2-(4-chlorophenyl)sulfanyl-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]propan-1-one
CID 62469335
2-(4-tert-butylphenoxy)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119649470
[4-(difluoromethylsulfanyl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119650528
1-[2-(4-methoxyphenyl)sulfanylpropanoyl]-6-methylpiperidine-3-carboxylic acid
CID 122114037
N-[4-[1-[2-(aminomethyl)piperidin-1-yl]-1-oxopropan-2-yl]sulfanylphenyl]acetamide
CID 119468177
2-(4-methoxyphenyl)sulfanyl-1-(2-methylpiperazin-1-yl)propan-1-one
CID 119470085
[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119651021

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)sulfanyl-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 2-(4-methoxyphenyl)sulfanyl-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one (CID 119648697) is 2-(4-methoxyphenyl)sulfanyl-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 2-(4-methoxyphenyl)sulfanyl-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 2-(4-methoxyphenyl)sulfanyl-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one is CNCC1CCCN1C(=O)C(C)Sc1ccc(OC)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)sulfanyl-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is ILLWCFDIQWKBOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-12(21-15-8-6-14(20-3)7-9-15)16(19)18-10-4-5-13(18)11-17-2/h6-9,12-13,17H,4-5,10-11H2,1-3H3.
What are the key properties of 2-(4-methoxyphenyl)sulfanyl-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one?
2-(4-methoxyphenyl)sulfanyl-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 308.45 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)sulfanyl-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 119648697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).