N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]-4-pyridin-2-ylpiperazine-1-carboximidamide

C18H32N6O2S — CID 111220173

IUPACN-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
SMILESCCN/C(=N\CCCN(CC)S(C)(=O)=O)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C18H32N6O2S/c1-4-19-18(21-11-8-12-24(5-2)27(3,25)26)23-15-13-22(14-16-23)17-9-6-7-10-20-17/h6-7,9-10H,4-5,8,11-16H2,1-3H3,(H,19,21)
InChIKeyWFBRYFRXRHOMCJ-UHFFFAOYSA-N
MW396.56 g/mol
LogP0.84
Rot. Bonds8

About N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]-4-pyridin-2-ylpiperazine-1-carboximidamide

N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]-4-pyridin-2-ylpiperazine-1-carboximidamide (PubChem CID 111220173) has the molecular formula C18H32N6O2S and a molecular weight of 396.56 g/mol. Its IUPAC name is N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]-4-pyridin-2-ylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
PubChem CID111220173
Molecular FormulaC18H32N6O2S
Molecular Weight396.56 g/mol
Exact Mass396.23
IUPAC NameN-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
SMILESCCN/C(=N\CCCN(CC)S(C)(=O)=O)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C18H32N6O2S/c1-4-19-18(21-11-8-12-24(5-2)27(3,25)26)23-15-13-22(14-16-23)17-9-6-7-10-20-17/h6-7,9-10H,4-5,8,11-16H2,1-3H3,(H,19,21)
InChIKeyWFBRYFRXRHOMCJ-UHFFFAOYSA-N
XLogP0.84
TPSA81.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-N'-[4-[methyl(propan-2-yl)amino]butyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111219293
N'-[2-[di(propan-2-yl)amino]ethyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111219101
N-ethyl-N'-(2-methoxyethyl)-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111219949
N-ethyl-4-pyridin-2-yl-N'-(4-pyrrolidin-1-ylbutyl)piperazine-1-carboximidamide
CID 111221185
N-ethyl-N'-(3-phenoxypropyl)-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111219550
N-ethyl-N'-(3-propan-2-yloxypropyl)-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111220639
4-benzyl-N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]piperazine-1-carboximidamide;hydroiodide
CID 110960554
N'-(4-ethoxybutyl)-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111219436
N-ethyl-4-pyridin-2-yl-N'-[4-(pyridin-2-ylamino)butyl]piperazine-1-carboximidamide;hydroiodide
CID 111219166
N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]-4-(4-methoxyphenyl)piperazine-1-carboximidamide
CID 111242631
N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]pyrrolidine-1-carboximidamide
CID 110956756
N-cyclopropyl-4-[[ethylamino-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]butanamide
CID 111219601

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]-4-pyridin-2-ylpiperazine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]-4-pyridin-2-ylpiperazine-1-carboximidamide (CID 111220173) is N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]-4-pyridin-2-ylpiperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]-4-pyridin-2-ylpiperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]-4-pyridin-2-ylpiperazine-1-carboximidamide is CCN/C(=N\CCCN(CC)S(C)(=O)=O)N1CCN(c2ccccn2)CC1.
What is the InChIKey of N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]-4-pyridin-2-ylpiperazine-1-carboximidamide?
The InChIKey is WFBRYFRXRHOMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N6O2S/c1-4-19-18(21-11-8-12-24(5-2)27(3,25)26)23-15-13-22(14-16-23)17-9-6-7-10-20-17/h6-7,9-10H,4-5,8,11-16H2,1-3H3,(H,19,21).
What are the key properties of N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]-4-pyridin-2-ylpiperazine-1-carboximidamide?
N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]-4-pyridin-2-ylpiperazine-1-carboximidamide has a molecular weight of 396.56 g/mol, XLogP of 0.84, 8 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-pyridin-2-ylpiperazine-1-carboximidamide is sourced from PubChem (CID 111220173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).