N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]-4-(4-methoxyphenyl)piperazine-1-carboximidamide

C20H35N5O3S — CID 111242631

IUPACN-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]-4-(4-methoxyphenyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CCCN(CC)S(C)(=O)=O)N1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C20H35N5O3S/c1-5-21-20(22-12-7-13-25(6-2)29(4,26)27)24-16-14-23(15-17-24)18-8-10-19(28-3)11-9-18/h8-11H,5-7,12-17H2,1-4H3,(H,21,22)
InChIKeyBUNSAHPHDXZQSU-UHFFFAOYSA-N
MW425.60 g/mol
LogP1.45
Rot. Bonds9

About N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]-4-(4-methoxyphenyl)piperazine-1-carboximidamide

N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]-4-(4-methoxyphenyl)piperazine-1-carboximidamide (PubChem CID 111242631) has the molecular formula C20H35N5O3S and a molecular weight of 425.60 g/mol. Its IUPAC name is N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]-4-(4-methoxyphenyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]-4-(4-methoxyphenyl)piperazine-1-carboximidamide
PubChem CID111242631
Molecular FormulaC20H35N5O3S
Molecular Weight425.60 g/mol
Exact Mass425.25
IUPAC NameN-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]-4-(4-methoxyphenyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CCCN(CC)S(C)(=O)=O)N1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C20H35N5O3S/c1-5-21-20(22-12-7-13-25(6-2)29(4,26)27)24-16-14-23(15-17-24)18-8-10-19(28-3)11-9-18/h8-11H,5-7,12-17H2,1-4H3,(H,21,22)
InChIKeyBUNSAHPHDXZQSU-UHFFFAOYSA-N
XLogP1.45
TPSA77.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.60
LogP ≤ 51.45
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

N-ethyl-4-(4-methoxyphenyl)-N'-(3-methylsulfonylpropyl)piperazine-1-carboximidamide
CID 111242733
N-ethyl-N'-(2-ethylsulfonylethyl)-4-(4-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111242880
N-ethyl-N'-[3-[2-methoxyethyl(methyl)amino]propyl]-4-(4-methoxyphenyl)piperazine-1-carboximidamide
CID 111242577
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-N'-[3-[ethyl(methylsulfonyl)amino]propyl]pyrrolidine-1-carboximidamide
CID 110956756
N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111220173
N'-[2-(benzenesulfonyl)ethyl]-N-ethyl-4-(4-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111243288
N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]-4-(4-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111242480
N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-ethyl-4-(4-methoxyphenyl)piperazine-1-carboximidamide
CID 111243295
N-ethyl-N'-[2-(2-methoxyethoxy)ethyl]-4-(4-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111242406
N-ethyl-4-(4-methoxyphenyl)-N'-[3-(5-methyl-1H-pyrazol-4-yl)propyl]piperazine-1-carboximidamide;hydroiodide
CID 111242230

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]-4-(4-methoxyphenyl)piperazine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]-4-(4-methoxyphenyl)piperazine-1-carboximidamide (CID 111242631) is N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]-4-(4-methoxyphenyl)piperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]-4-(4-methoxyphenyl)piperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]-4-(4-methoxyphenyl)piperazine-1-carboximidamide is CCN/C(=N\CCCN(CC)S(C)(=O)=O)N1CCN(c2ccc(OC)cc2)CC1.
What is the InChIKey of N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]-4-(4-methoxyphenyl)piperazine-1-carboximidamide?
The InChIKey is BUNSAHPHDXZQSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5O3S/c1-5-21-20(22-12-7-13-25(6-2)29(4,26)27)24-16-14-23(15-17-24)18-8-10-19(28-3)11-9-18/h8-11H,5-7,12-17H2,1-4H3,(H,21,22).
What are the key properties of N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]-4-(4-methoxyphenyl)piperazine-1-carboximidamide?
N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]-4-(4-methoxyphenyl)piperazine-1-carboximidamide has a molecular weight of 425.60 g/mol, XLogP of 1.45, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]-4-(4-methoxyphenyl)piperazine-1-carboximidamide is sourced from PubChem (CID 111242631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).