N-(2-methyl-6-methylsulfinylphenyl)-3-(phenylmethoxymethyl)pyrrolidine-1-carboxamide

C21H26N2O3S — CID 102562767

IUPACN-(2-methyl-6-methylsulfinylphenyl)-3-(phenylmethoxymethyl)pyrrolidine-1-carboxamide
SMILESCc1cccc(S(C)=O)c1NC(=O)N1CCC(COCc2ccccc2)C1
InChIInChI=1S/C21H26N2O3S/c1-16-7-6-10-19(27(2)25)20(16)22-21(24)23-12-11-18(13-23)15-26-14-17-8-4-3-5-9-17/h3-10,18H,11-15H2,1-2H3,(H,22,24)
InChIKeyADRHROYKTXRSFN-UHFFFAOYSA-N
MW386.52 g/mol
LogP3.80
Rot. Bonds6

About N-(2-methyl-6-methylsulfinylphenyl)-3-(phenylmethoxymethyl)pyrrolidine-1-carboxamide

N-(2-methyl-6-methylsulfinylphenyl)-3-(phenylmethoxymethyl)pyrrolidine-1-carboxamide (PubChem CID 102562767) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is N-(2-methyl-6-methylsulfinylphenyl)-3-(phenylmethoxymethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-(2-methyl-6-methylsulfinylphenyl)-3-(phenylmethoxymethyl)pyrrolidine-1-carboxamide
PubChem CID102562767
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC NameN-(2-methyl-6-methylsulfinylphenyl)-3-(phenylmethoxymethyl)pyrrolidine-1-carboxamide
SMILESCc1cccc(S(C)=O)c1NC(=O)N1CCC(COCc2ccccc2)C1
InChIInChI=1S/C21H26N2O3S/c1-16-7-6-10-19(27(2)25)20(16)22-21(24)23-12-11-18(13-23)15-26-14-17-8-4-3-5-9-17/h3-10,18H,11-15H2,1-2H3,(H,22,24)
InChIKeyADRHROYKTXRSFN-UHFFFAOYSA-N
XLogP3.80
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(phenylmethoxymethyl)pyrrolidine-1-carboxamide
CID 130818239
N-(4-methylphenyl)-3-(phenylmethoxymethyl)piperidine-1-carboxamide
CID 90505534
3-(hydroxymethyl)-N-[4-(phenylmethoxymethyl)phenyl]pyrrolidine-1-carboxamide
CID 111475189
N-(1-ethylpyrazol-4-yl)-3-(phenylmethoxymethyl)pyrrolidine-1-carboxamide
CID 71994452
2-amino-3-methoxy-1-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]propan-1-one
CID 120991036
(5-amino-2-methylphenyl)-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 120636524
cis-(1R,2S)-2-[(3S)-3-(phenylmethoxymethyl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 125132640
5-[3-(phenylmethoxymethyl)pyrrolidine-1-carbonyl]thiophene-2-carboxylic acid
CID 119186829
N-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboxamide
CID 146097566
N-ethyl-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111525711
3-benzyl-N-(3-methylsulfinylphenyl)pyrrolidine-1-carboxamide
CID 71992201
3-(hydroxymethyl)-N-(4-methyl-2-phenylmethoxyphenyl)pyrrolidine-1-carboxamide
CID 111443143

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-6-methylsulfinylphenyl)-3-(phenylmethoxymethyl)pyrrolidine-1-carboxamide?
The IUPAC name of N-(2-methyl-6-methylsulfinylphenyl)-3-(phenylmethoxymethyl)pyrrolidine-1-carboxamide (CID 102562767) is N-(2-methyl-6-methylsulfinylphenyl)-3-(phenylmethoxymethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for N-(2-methyl-6-methylsulfinylphenyl)-3-(phenylmethoxymethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for N-(2-methyl-6-methylsulfinylphenyl)-3-(phenylmethoxymethyl)pyrrolidine-1-carboxamide is Cc1cccc(S(C)=O)c1NC(=O)N1CCC(COCc2ccccc2)C1.
What is the InChIKey of N-(2-methyl-6-methylsulfinylphenyl)-3-(phenylmethoxymethyl)pyrrolidine-1-carboxamide?
The InChIKey is ADRHROYKTXRSFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-16-7-6-10-19(27(2)25)20(16)22-21(24)23-12-11-18(13-23)15-26-14-17-8-4-3-5-9-17/h3-10,18H,11-15H2,1-2H3,(H,22,24).
What are the key properties of N-(2-methyl-6-methylsulfinylphenyl)-3-(phenylmethoxymethyl)pyrrolidine-1-carboxamide?
N-(2-methyl-6-methylsulfinylphenyl)-3-(phenylmethoxymethyl)pyrrolidine-1-carboxamide has a molecular weight of 386.52 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-6-methylsulfinylphenyl)-3-(phenylmethoxymethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 102562767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).