[2-(2-ethoxyanilino)-2-oxoethyl] 4-methyl-N-phenylpiperazin-4-ium-1-carboximidothioate

C22H29N4O2S+ — CID 9423427

IUPAC[2-(2-ethoxyanilino)-2-oxoethyl] 4-methyl-N-phenylpiperazin-4-ium-1-carboximidothioate
SMILESCCOc1ccccc1NC(=O)CS/C(=N\c1ccccc1)N1CC[NH+](C)CC1
InChIInChI=1S/C22H28N4O2S/c1-3-28-20-12-8-7-11-19(20)24-21(27)17-29-22(23-18-9-5-4-6-10-18)26-15-13-25(2)14-16-26/h4-12H,3,13-17H2,1-2H3,(H,24,27)/p+1/b23-22-
InChIKeyBSUSKSGGSNPCTP-FCQUAONHSA-O
MW413.57 g/mol
LogP2.28
Rot. Bonds6

About [2-(2-ethoxyanilino)-2-oxoethyl] 4-methyl-N-phenylpiperazin-4-ium-1-carboximidothioate

[2-(2-ethoxyanilino)-2-oxoethyl] 4-methyl-N-phenylpiperazin-4-ium-1-carboximidothioate (PubChem CID 9423427) has the molecular formula C22H29N4O2S+ and a molecular weight of 413.57 g/mol. Its IUPAC name is [2-(2-ethoxyanilino)-2-oxoethyl] 4-methyl-N-phenylpiperazin-4-ium-1-carboximidothioate.

Molecular Properties

Compound Name[2-(2-ethoxyanilino)-2-oxoethyl] 4-methyl-N-phenylpiperazin-4-ium-1-carboximidothioate
PubChem CID9423427
Molecular FormulaC22H29N4O2S+
Molecular Weight413.57 g/mol
Exact Mass413.20
IUPAC Name[2-(2-ethoxyanilino)-2-oxoethyl] 4-methyl-N-phenylpiperazin-4-ium-1-carboximidothioate
SMILESCCOc1ccccc1NC(=O)CS/C(=N\c1ccccc1)N1CC[NH+](C)CC1
InChIInChI=1S/C22H28N4O2S/c1-3-28-20-12-8-7-11-19(20)24-21(27)17-29-22(23-18-9-5-4-6-10-18)26-15-13-25(2)14-16-26/h4-12H,3,13-17H2,1-2H3,(H,24,27)/p+1/b23-22-
InChIKeyBSUSKSGGSNPCTP-FCQUAONHSA-O
XLogP2.28
TPSA58.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[2-(2-methoxyanilino)-2-oxoethyl] N-phenylpiperidine-1-carboximidothioate
CID 9457019
N-(2-ethoxyphenyl)-2-(2-hydroxyphenoxy)acetamide
CID 78768376
[2-(2-ethoxyanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate
CID 4687120
[2-(2-chloro-4-methylanilino)-2-oxoethyl] N-phenylazepane-1-carboximidothioate
CID 9422848
ethyl 4-[3-(2-ethoxyanilino)-3-oxopropanoyl]piperazine-1-carboxylate
CID 108950350
4-(2-ethoxyanilino)-2,3-dimethyl-4-oxobutanoic acid
CID 103496044
4-[[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylmethyl]benzoic acid
CID 1412043
2-(2-bromoethylsulfanyl)-N-(2-ethoxyphenyl)acetamide
CID 92936508
2-[2-(2-bromoanilino)-2-oxoethyl]sulfanyl-N-(2-ethoxyphenyl)acetamide
CID 40913778
N-(2-ethoxyphenyl)-2-(4-ethylpiperazin-1-yl)acetamide
CID 6469217
3-amino-N-(2-ethoxyphenyl)propanamide;hydrochloride
CID 119263917
2-amino-4-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylbutanoic acid
CID 60920196

Frequently Asked Questions

What is the IUPAC name of [2-(2-ethoxyanilino)-2-oxoethyl] 4-methyl-N-phenylpiperazin-4-ium-1-carboximidothioate?
The IUPAC name of [2-(2-ethoxyanilino)-2-oxoethyl] 4-methyl-N-phenylpiperazin-4-ium-1-carboximidothioate (CID 9423427) is [2-(2-ethoxyanilino)-2-oxoethyl] 4-methyl-N-phenylpiperazin-4-ium-1-carboximidothioate.
What is the SMILES notation for [2-(2-ethoxyanilino)-2-oxoethyl] 4-methyl-N-phenylpiperazin-4-ium-1-carboximidothioate?
The canonical SMILES for [2-(2-ethoxyanilino)-2-oxoethyl] 4-methyl-N-phenylpiperazin-4-ium-1-carboximidothioate is CCOc1ccccc1NC(=O)CS/C(=N\c1ccccc1)N1CC[NH+](C)CC1.
What is the InChIKey of [2-(2-ethoxyanilino)-2-oxoethyl] 4-methyl-N-phenylpiperazin-4-ium-1-carboximidothioate?
The InChIKey is BSUSKSGGSNPCTP-FCQUAONHSA-O. The full InChI is InChI=1S/C22H28N4O2S/c1-3-28-20-12-8-7-11-19(20)24-21(27)17-29-22(23-18-9-5-4-6-10-18)26-15-13-25(2)14-16-26/h4-12H,3,13-17H2,1-2H3,(H,24,27)/p+1/b23-22-.
What are the key properties of [2-(2-ethoxyanilino)-2-oxoethyl] 4-methyl-N-phenylpiperazin-4-ium-1-carboximidothioate?
[2-(2-ethoxyanilino)-2-oxoethyl] 4-methyl-N-phenylpiperazin-4-ium-1-carboximidothioate has a molecular weight of 413.57 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethoxyanilino)-2-oxoethyl] 4-methyl-N-phenylpiperazin-4-ium-1-carboximidothioate is sourced from PubChem (CID 9423427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).