N-ethyl-4-(4-methoxyphenyl)-N'-(3-methylsulfonylpropyl)piperazine-1-carboximidamide

C18H30N4O3S — CID 111242733

IUPACN-ethyl-4-(4-methoxyphenyl)-N'-(3-methylsulfonylpropyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CCCS(C)(=O)=O)N1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C18H30N4O3S/c1-4-19-18(20-10-5-15-26(3,23)24)22-13-11-21(12-14-22)16-6-8-17(25-2)9-7-16/h6-9H,4-5,10-15H2,1-3H3,(H,19,20)
InChIKeyGGHIAKQCASIDBT-UHFFFAOYSA-N
MW382.53 g/mol
LogP1.22
Rot. Bonds7

About N-ethyl-4-(4-methoxyphenyl)-N'-(3-methylsulfonylpropyl)piperazine-1-carboximidamide

N-ethyl-4-(4-methoxyphenyl)-N'-(3-methylsulfonylpropyl)piperazine-1-carboximidamide (PubChem CID 111242733) has the molecular formula C18H30N4O3S and a molecular weight of 382.53 g/mol. Its IUPAC name is N-ethyl-4-(4-methoxyphenyl)-N'-(3-methylsulfonylpropyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-4-(4-methoxyphenyl)-N'-(3-methylsulfonylpropyl)piperazine-1-carboximidamide
PubChem CID111242733
Molecular FormulaC18H30N4O3S
Molecular Weight382.53 g/mol
Exact Mass382.20
IUPAC NameN-ethyl-4-(4-methoxyphenyl)-N'-(3-methylsulfonylpropyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CCCS(C)(=O)=O)N1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C18H30N4O3S/c1-4-19-18(20-10-5-15-26(3,23)24)22-13-11-21(12-14-22)16-6-8-17(25-2)9-7-16/h6-9H,4-5,10-15H2,1-3H3,(H,19,20)
InChIKeyGGHIAKQCASIDBT-UHFFFAOYSA-N
XLogP1.22
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 51.22
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl 5-[[ethylamino-[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]amino]pentanoate
CID 111242065
N-ethyl-N'-(2-ethylsulfonylethyl)-4-(4-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111242880
N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]-4-(4-methoxyphenyl)piperazine-1-carboximidamide
CID 111242631
N'-(3-ethoxypropyl)-N-ethyl-4-(4-methoxyphenyl)piperazine-1-carboximidamide
CID 111242079
N'-[2-(benzenesulfonyl)ethyl]-N-ethyl-4-(4-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111243288
N-ethyl-3-(4-methoxyphenyl)-N'-(3-methylsulfonylpropyl)pyrrolidine-1-carboximidamide
CID 111731125
N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]-4-(4-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111242480
N-ethyl-N'-[3-[2-methoxyethyl(methyl)amino]propyl]-4-(4-methoxyphenyl)piperazine-1-carboximidamide
CID 111242577
N-ethyl-N'-[2-(2-methoxyethoxy)ethyl]-4-(4-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111242406
N'-[3-(benzenesulfonyl)propyl]-N-ethyl-4-(3-methoxyphenyl)piperazine-1-carboximidamide
CID 111290229
N-ethyl-4-(4-methoxyphenyl)-N'-[3-(5-methyl-1H-pyrazol-4-yl)propyl]piperazine-1-carboximidamide;hydroiodide
CID 111242230
N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-ethyl-4-(4-methoxyphenyl)piperazine-1-carboximidamide
CID 111243295

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(4-methoxyphenyl)-N'-(3-methylsulfonylpropyl)piperazine-1-carboximidamide?
The IUPAC name of N-ethyl-4-(4-methoxyphenyl)-N'-(3-methylsulfonylpropyl)piperazine-1-carboximidamide (CID 111242733) is N-ethyl-4-(4-methoxyphenyl)-N'-(3-methylsulfonylpropyl)piperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-4-(4-methoxyphenyl)-N'-(3-methylsulfonylpropyl)piperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-4-(4-methoxyphenyl)-N'-(3-methylsulfonylpropyl)piperazine-1-carboximidamide is CCN/C(=N\CCCS(C)(=O)=O)N1CCN(c2ccc(OC)cc2)CC1.
What is the InChIKey of N-ethyl-4-(4-methoxyphenyl)-N'-(3-methylsulfonylpropyl)piperazine-1-carboximidamide?
The InChIKey is GGHIAKQCASIDBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O3S/c1-4-19-18(20-10-5-15-26(3,23)24)22-13-11-21(12-14-22)16-6-8-17(25-2)9-7-16/h6-9H,4-5,10-15H2,1-3H3,(H,19,20).
What are the key properties of N-ethyl-4-(4-methoxyphenyl)-N'-(3-methylsulfonylpropyl)piperazine-1-carboximidamide?
N-ethyl-4-(4-methoxyphenyl)-N'-(3-methylsulfonylpropyl)piperazine-1-carboximidamide has a molecular weight of 382.53 g/mol, XLogP of 1.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-(4-methoxyphenyl)-N'-(3-methylsulfonylpropyl)piperazine-1-carboximidamide is sourced from PubChem (CID 111242733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).