1-(4-ethylpiperazin-1-yl)-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]propan-1-one

C18H29N3OS — CID 78786374

IUPAC1-(4-ethylpiperazin-1-yl)-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]propan-1-one
SMILESCCN1CCN(C(=O)C(C)N(C)Cc2ccc(SC)cc2)CC1
InChIInChI=1S/C18H29N3OS/c1-5-20-10-12-21(13-11-20)18(22)15(2)19(3)14-16-6-8-17(23-4)9-7-16/h6-9,15H,5,10-14H2,1-4H3
InChIKeyCDZCTLJVBRTVGE-UHFFFAOYSA-N
MW335.52 g/mol
LogP2.39
Rot. Bonds6

About 1-(4-ethylpiperazin-1-yl)-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]propan-1-one

1-(4-ethylpiperazin-1-yl)-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]propan-1-one (PubChem CID 78786374) has the molecular formula C18H29N3OS and a molecular weight of 335.52 g/mol. Its IUPAC name is 1-(4-ethylpiperazin-1-yl)-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]propan-1-one.

Molecular Properties

Compound Name1-(4-ethylpiperazin-1-yl)-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]propan-1-one
PubChem CID78786374
Molecular FormulaC18H29N3OS
Molecular Weight335.52 g/mol
Exact Mass335.20
IUPAC Name1-(4-ethylpiperazin-1-yl)-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]propan-1-one
SMILESCCN1CCN(C(=O)C(C)N(C)Cc2ccc(SC)cc2)CC1
InChIInChI=1S/C18H29N3OS/c1-5-20-10-12-21(13-11-20)18(22)15(2)19(3)14-16-6-8-17(23-4)9-7-16/h6-9,15H,5,10-14H2,1-4H3
InChIKeyCDZCTLJVBRTVGE-UHFFFAOYSA-N
XLogP2.39
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.52
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-ethylpiperazin-1-yl)-2-(4-methylsulfanylphenyl)ethanone
CID 110771210
1-(2,3-dihydroindol-1-yl)-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]propan-1-one
CID 4881919
2-[(2-chlorophenyl)methyl-methylamino]-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 78786364
2-[methyl-[(4-methylphenyl)methyl]amino]-1-piperidin-1-ylpropan-1-one
CID 78786460
3-[[1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]-methylamino]propanoic acid
CID 119911103
(2S)-N-methyl-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]propanamide
CID 8594903
2-[benzyl(methyl)amino]-1-piperidin-1-ylpropan-1-one
CID 78786454
(2R)-N-cyclopropyl-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]propanamide
CID 8594722
2-[(4-ethoxyphenyl)methyl-methylamino]-1-piperidin-1-ylpropan-1-one
CID 78786280
2-[[(2R)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]-methylamino]-N,N-dimethylacetamide
CID 95901676
(2R)-2-[(3-methoxy-4-methylsulfanylphenyl)methyl-methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 95278906
(2S)-2-[(4-chlorophenyl)methyl-methylamino]-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 40954300

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylpiperazin-1-yl)-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]propan-1-one?
The IUPAC name of 1-(4-ethylpiperazin-1-yl)-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]propan-1-one (CID 78786374) is 1-(4-ethylpiperazin-1-yl)-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]propan-1-one.
What is the SMILES notation for 1-(4-ethylpiperazin-1-yl)-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]propan-1-one?
The canonical SMILES for 1-(4-ethylpiperazin-1-yl)-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]propan-1-one is CCN1CCN(C(=O)C(C)N(C)Cc2ccc(SC)cc2)CC1.
What is the InChIKey of 1-(4-ethylpiperazin-1-yl)-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]propan-1-one?
The InChIKey is CDZCTLJVBRTVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3OS/c1-5-20-10-12-21(13-11-20)18(22)15(2)19(3)14-16-6-8-17(23-4)9-7-16/h6-9,15H,5,10-14H2,1-4H3.
What are the key properties of 1-(4-ethylpiperazin-1-yl)-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]propan-1-one?
1-(4-ethylpiperazin-1-yl)-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]propan-1-one has a molecular weight of 335.52 g/mol, XLogP of 2.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylpiperazin-1-yl)-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]propan-1-one is sourced from PubChem (CID 78786374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).