N-ethyl-4-(3-methylphenyl)-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]piperazine-1-carboximidamide

C21H35N5O2S — CID 111421331

IUPACN-ethyl-4-(3-methylphenyl)-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\CC1CCN(S(C)(=O)=O)CC1)N1CCN(c2cccc(C)c2)CC1
InChIInChI=1S/C21H35N5O2S/c1-4-22-21(23-17-19-8-10-26(11-9-19)29(3,27)28)25-14-12-24(13-15-25)20-7-5-6-18(2)16-20/h5-7,16,19H,4,8-15,17H2,1-3H3,(H,22,23)
InChIKeyMOZYIGIIQBFDES-UHFFFAOYSA-N
MW421.61 g/mol
LogP1.75
Rot. Bonds5

About N-ethyl-4-(3-methylphenyl)-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]piperazine-1-carboximidamide

N-ethyl-4-(3-methylphenyl)-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]piperazine-1-carboximidamide (PubChem CID 111421331) has the molecular formula C21H35N5O2S and a molecular weight of 421.61 g/mol. Its IUPAC name is N-ethyl-4-(3-methylphenyl)-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-4-(3-methylphenyl)-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]piperazine-1-carboximidamide
PubChem CID111421331
Molecular FormulaC21H35N5O2S
Molecular Weight421.61 g/mol
Exact Mass421.25
IUPAC NameN-ethyl-4-(3-methylphenyl)-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\CC1CCN(S(C)(=O)=O)CC1)N1CCN(c2cccc(C)c2)CC1
InChIInChI=1S/C21H35N5O2S/c1-4-22-21(23-17-19-8-10-26(11-9-19)29(3,27)28)25-14-12-24(13-15-25)20-7-5-6-18(2)16-20/h5-7,16,19H,4,8-15,17H2,1-3H3,(H,22,23)
InChIKeyMOZYIGIIQBFDES-UHFFFAOYSA-N
XLogP1.75
TPSA68.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.61
LogP ≤ 51.75
H-Bond Donors ≤ 51
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

ethyl 4-[N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163098
N'-(cyclopropylmethyl)-N-ethyl-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110962040
N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-phenylpyrrolidine-1-carboximidamide
CID 111723105
N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide
CID 111218658
N-[2-[[ethylamino-[4-(3-methylphenyl)piperazin-1-yl]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111421386
N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide
CID 111367043
(3R)-N-ethyl-3-hydroxy-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111550055
2-[[ethylamino-[4-(3-methylphenyl)piperazin-1-yl]methylidene]amino]-N-(4-hydroxyphenyl)acetamide
CID 111421421
N'-(cyclopropylmethyl)-N-ethyl-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 111165188
N-ethyl-N'-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 111546822
4-(3-chlorophenyl)-N-ethyl-N'-[(4-methylmorpholin-2-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111186472
1-ethyl-3-[1-(3-fluorophenyl)piperidin-3-yl]-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 109395273

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(3-methylphenyl)-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]piperazine-1-carboximidamide?
The IUPAC name of N-ethyl-4-(3-methylphenyl)-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]piperazine-1-carboximidamide (CID 111421331) is N-ethyl-4-(3-methylphenyl)-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]piperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-4-(3-methylphenyl)-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]piperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-4-(3-methylphenyl)-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]piperazine-1-carboximidamide is CCN/C(=N\CC1CCN(S(C)(=O)=O)CC1)N1CCN(c2cccc(C)c2)CC1.
What is the InChIKey of N-ethyl-4-(3-methylphenyl)-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]piperazine-1-carboximidamide?
The InChIKey is MOZYIGIIQBFDES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O2S/c1-4-22-21(23-17-19-8-10-26(11-9-19)29(3,27)28)25-14-12-24(13-15-25)20-7-5-6-18(2)16-20/h5-7,16,19H,4,8-15,17H2,1-3H3,(H,22,23).
What are the key properties of N-ethyl-4-(3-methylphenyl)-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]piperazine-1-carboximidamide?
N-ethyl-4-(3-methylphenyl)-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]piperazine-1-carboximidamide has a molecular weight of 421.61 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-(3-methylphenyl)-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111421331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).