N-ethyl-N'-(2-ethylsulfonylethyl)-4-(4-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide

C18H31IN4O3S — CID 111242880

IUPACN-ethyl-N'-(2-ethylsulfonylethyl)-4-(4-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCS(=O)(=O)CC)N1CCN(c2ccc(OC)cc2)CC1.I
InChIInChI=1S/C18H30N4O3S.HI/c1-4-19-18(20-10-15-26(23,24)5-2)22-13-11-21(12-14-22)16-6-8-17(25-3)9-7-16;/h6-9H,4-5,10-15H2,1-3H3,(H,19,20);1H
InChIKeyIIMHXNGAQDTBTB-UHFFFAOYSA-N
MW510.44 g/mol
LogP1.84
Rot. Bonds7

About N-ethyl-N'-(2-ethylsulfonylethyl)-4-(4-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide

N-ethyl-N'-(2-ethylsulfonylethyl)-4-(4-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111242880) has the molecular formula C18H31IN4O3S and a molecular weight of 510.44 g/mol. Its IUPAC name is N-ethyl-N'-(2-ethylsulfonylethyl)-4-(4-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-(2-ethylsulfonylethyl)-4-(4-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
PubChem CID111242880
Molecular FormulaC18H31IN4O3S
Molecular Weight510.44 g/mol
Exact Mass510.12
IUPAC NameN-ethyl-N'-(2-ethylsulfonylethyl)-4-(4-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCS(=O)(=O)CC)N1CCN(c2ccc(OC)cc2)CC1.I
InChIInChI=1S/C18H30N4O3S.HI/c1-4-19-18(20-10-15-26(23,24)5-2)22-13-11-21(12-14-22)16-6-8-17(25-3)9-7-16;/h6-9H,4-5,10-15H2,1-3H3,(H,19,20);1H
InChIKeyIIMHXNGAQDTBTB-UHFFFAOYSA-N
XLogP1.84
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.44
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N'-[2-(benzenesulfonyl)ethyl]-N-ethyl-4-(4-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111243288
N-ethyl-4-(4-methoxyphenyl)-N'-(3-methylsulfonylpropyl)piperazine-1-carboximidamide
CID 111242733
N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]-4-(4-methoxyphenyl)piperazine-1-carboximidamide
CID 111242631
N-ethyl-N'-[2-(2-methoxyethoxy)ethyl]-4-(4-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111242406
methyl 5-[[ethylamino-[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]amino]pentanoate
CID 111242065
N'-(3-ethoxypropyl)-N-ethyl-4-(4-methoxyphenyl)piperazine-1-carboximidamide
CID 111242079
N-ethyl-4-(4-methoxyphenyl)-N'-(2-pyrazol-1-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111243358
N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]-4-(4-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111242480
N-ethyl-4-(4-methoxyphenyl)-N'-(2-pyridin-2-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111242080
N-ethyl-4-(4-methoxyphenyl)-N'-[2-(1-methylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111243310
N-ethyl-N'-[3-[2-methoxyethyl(methyl)amino]propyl]-4-(4-methoxyphenyl)piperazine-1-carboximidamide
CID 111242577
N-ethyl-N'-(2-imidazol-1-ylethyl)-4-(4-methoxyphenyl)piperazine-1-carboximidamide
CID 111243033

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-(2-ethylsulfonylethyl)-4-(4-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-(2-ethylsulfonylethyl)-4-(4-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide (CID 111242880) is N-ethyl-N'-(2-ethylsulfonylethyl)-4-(4-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-(2-ethylsulfonylethyl)-4-(4-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-(2-ethylsulfonylethyl)-4-(4-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CCS(=O)(=O)CC)N1CCN(c2ccc(OC)cc2)CC1.I.
What is the InChIKey of N-ethyl-N'-(2-ethylsulfonylethyl)-4-(4-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is IIMHXNGAQDTBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O3S.HI/c1-4-19-18(20-10-15-26(23,24)5-2)22-13-11-21(12-14-22)16-6-8-17(25-3)9-7-16;/h6-9H,4-5,10-15H2,1-3H3,(H,19,20);1H.
What are the key properties of N-ethyl-N'-(2-ethylsulfonylethyl)-4-(4-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide?
N-ethyl-N'-(2-ethylsulfonylethyl)-4-(4-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 510.44 g/mol, XLogP of 1.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-(2-ethylsulfonylethyl)-4-(4-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111242880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).