[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium

C22H30N3O2S+ — CID 9198941

IUPAC[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
SMILESCCN(CC)C(=O)c1ccc(NC(=O)C[NH+](C)Cc2ccc(SC)cc2)cc1
InChIInChI=1S/C22H29N3O2S/c1-5-25(6-2)22(27)18-9-11-19(12-10-18)23-21(26)16-24(3)15-17-7-13-20(28-4)14-8-17/h7-14H,5-6,15-16H2,1-4H3,(H,23,26)/p+1
InChIKeyVSZCGOIELNSFGE-UHFFFAOYSA-O
MW400.57 g/mol
LogP2.54
Rot. Bonds9

About [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium

[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium (PubChem CID 9198941) has the molecular formula C22H30N3O2S+ and a molecular weight of 400.57 g/mol. Its IUPAC name is [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium.

Molecular Properties

Compound Name[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
PubChem CID9198941
Molecular FormulaC22H30N3O2S+
Molecular Weight400.57 g/mol
Exact Mass400.21
IUPAC Name[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
SMILESCCN(CC)C(=O)c1ccc(NC(=O)C[NH+](C)Cc2ccc(SC)cc2)cc1
InChIInChI=1S/C22H29N3O2S/c1-5-25(6-2)22(27)18-9-11-19(12-10-18)23-21(26)16-24(3)15-17-7-13-20(28-4)14-8-17/h7-14H,5-6,15-16H2,1-4H3,(H,23,26)/p+1
InChIKeyVSZCGOIELNSFGE-UHFFFAOYSA-O
XLogP2.54
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.57
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl-[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-methylazanium
CID 8900908
(2-anilino-2-oxoethyl)-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 9199091
[2-(4-methoxyanilino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 2534470
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 2451609
[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-[(3-methoxyphenyl)methyl]-methylazanium
CID 8780652
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 2699478
N,N-diethyl-4-methylsulfanylbenzamide;ethane
CID 145226293
(4-bromophenyl)methyl-[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl]-methylazanium
CID 9039953
[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9250391
methyl-[(4-methylsulfanylphenyl)methyl]-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]azanium
CID 8592985
[2-(3-bromoanilino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 2699472
[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-ethyl-[2-(ethylamino)-2-oxoethyl]azanium
CID 9433372

Frequently Asked Questions

What is the IUPAC name of [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium?
The IUPAC name of [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium (CID 9198941) is [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium.
What is the SMILES notation for [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium?
The canonical SMILES for [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium is CCN(CC)C(=O)c1ccc(NC(=O)C[NH+](C)Cc2ccc(SC)cc2)cc1.
What is the InChIKey of [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium?
The InChIKey is VSZCGOIELNSFGE-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H29N3O2S/c1-5-25(6-2)22(27)18-9-11-19(12-10-18)23-21(26)16-24(3)15-17-7-13-20(28-4)14-8-17/h7-14H,5-6,15-16H2,1-4H3,(H,23,26)/p+1.
What are the key properties of [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium?
[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium has a molecular weight of 400.57 g/mol, XLogP of 2.54, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium is sourced from PubChem (CID 9198941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).