1-[1-methyl-5-[[(3-methylsulfanylphenyl)methyl-propan-2-ylamino]methyl]pyrrol-3-yl]ethanone

C19H26N2OS — CID 131901298

IUPAC1-[1-methyl-5-[[(3-methylsulfanylphenyl)methyl-propan-2-ylamino]methyl]pyrrol-3-yl]ethanone
SMILESCSc1cccc(CN(Cc2cc(C(C)=O)cn2C)C(C)C)c1
InChIInChI=1S/C19H26N2OS/c1-14(2)21(11-16-7-6-8-19(9-16)23-5)13-18-10-17(15(3)22)12-20(18)4/h6-10,12,14H,11,13H2,1-5H3
InChIKeyIZWLNKAOSNDAJR-UHFFFAOYSA-N
MW330.50 g/mol
LogP4.36
Rot. Bonds7

About 1-[1-methyl-5-[[(3-methylsulfanylphenyl)methyl-propan-2-ylamino]methyl]pyrrol-3-yl]ethanone

1-[1-methyl-5-[[(3-methylsulfanylphenyl)methyl-propan-2-ylamino]methyl]pyrrol-3-yl]ethanone (PubChem CID 131901298) has the molecular formula C19H26N2OS and a molecular weight of 330.50 g/mol. Its IUPAC name is 1-[1-methyl-5-[[(3-methylsulfanylphenyl)methyl-propan-2-ylamino]methyl]pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-methyl-5-[[(3-methylsulfanylphenyl)methyl-propan-2-ylamino]methyl]pyrrol-3-yl]ethanone
PubChem CID131901298
Molecular FormulaC19H26N2OS
Molecular Weight330.50 g/mol
Exact Mass330.18
IUPAC Name1-[1-methyl-5-[[(3-methylsulfanylphenyl)methyl-propan-2-ylamino]methyl]pyrrol-3-yl]ethanone
SMILESCSc1cccc(CN(Cc2cc(C(C)=O)cn2C)C(C)C)c1
InChIInChI=1S/C19H26N2OS/c1-14(2)21(11-16-7-6-8-19(9-16)23-5)13-18-10-17(15(3)22)12-20(18)4/h6-10,12,14H,11,13H2,1-5H3
InChIKeyIZWLNKAOSNDAJR-UHFFFAOYSA-N
XLogP4.36
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.50
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-[(3-methylsulfanylphenyl)methyl]-N-propan-2-ylpropanamide
CID 131903162
3-[(3R)-3-[ethyl(methyl)amino]butyl]-1-methyl-1-[(3-methylsulfanylphenyl)methyl]urea
CID 125436067
3-[3-[ethyl(methyl)amino]butyl]-1-methyl-1-[(3-methylsulfanylphenyl)methyl]urea
CID 122557239
3-amino-N-[(3-methylsulfanylphenyl)methyl]-N-propan-2-ylcyclopentane-1-carboxamide
CID 156609275
3-[(dimethylamino)methyl]-N-methyl-N-[(3-methylsulfanylphenyl)methyl]benzamide
CID 74246309
(2R)-2-amino-N,4-dimethyl-N-[(3-methylsulfanylphenyl)methyl]pentanamide
CID 56877658
1-(3-methylsulfanylphenyl)propan-2-one
CID 53248151
N-[(3-methylsulfanylphenyl)methyl]-N-propan-2-yl-2-[(3R)-pyrrolidin-3-yl]acetamide
CID 99947871
N-[(3-methylsulfanylphenyl)methyl]-2-(4-oxoquinolin-1-yl)-N-propan-2-ylacetamide
CID 131905415
2-[(2R)-1,4-dimethylpiperazin-2-yl]-N-methyl-N-[(3-methylsulfanylphenyl)methyl]acetamide
CID 124758406
2-[(2S)-1,4-dimethylpiperazin-2-yl]-N-methyl-N-[(3-methylsulfanylphenyl)methyl]acetamide
CID 124758405
cis-(1S,2R)-N-[(3-methylsulfanylphenyl)methyl]-N-propan-2-yl-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide
CID 131892049

Frequently Asked Questions

What is the IUPAC name of 1-[1-methyl-5-[[(3-methylsulfanylphenyl)methyl-propan-2-ylamino]methyl]pyrrol-3-yl]ethanone?
The IUPAC name of 1-[1-methyl-5-[[(3-methylsulfanylphenyl)methyl-propan-2-ylamino]methyl]pyrrol-3-yl]ethanone (CID 131901298) is 1-[1-methyl-5-[[(3-methylsulfanylphenyl)methyl-propan-2-ylamino]methyl]pyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[1-methyl-5-[[(3-methylsulfanylphenyl)methyl-propan-2-ylamino]methyl]pyrrol-3-yl]ethanone?
The canonical SMILES for 1-[1-methyl-5-[[(3-methylsulfanylphenyl)methyl-propan-2-ylamino]methyl]pyrrol-3-yl]ethanone is CSc1cccc(CN(Cc2cc(C(C)=O)cn2C)C(C)C)c1.
What is the InChIKey of 1-[1-methyl-5-[[(3-methylsulfanylphenyl)methyl-propan-2-ylamino]methyl]pyrrol-3-yl]ethanone?
The InChIKey is IZWLNKAOSNDAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2OS/c1-14(2)21(11-16-7-6-8-19(9-16)23-5)13-18-10-17(15(3)22)12-20(18)4/h6-10,12,14H,11,13H2,1-5H3.
What are the key properties of 1-[1-methyl-5-[[(3-methylsulfanylphenyl)methyl-propan-2-ylamino]methyl]pyrrol-3-yl]ethanone?
1-[1-methyl-5-[[(3-methylsulfanylphenyl)methyl-propan-2-ylamino]methyl]pyrrol-3-yl]ethanone has a molecular weight of 330.50 g/mol, XLogP of 4.36, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-methyl-5-[[(3-methylsulfanylphenyl)methyl-propan-2-ylamino]methyl]pyrrol-3-yl]ethanone is sourced from PubChem (CID 131901298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).