1-ethyl-2-[(3-piperidin-1-ylsulfonylphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine

C21H32N6O2S — CID 111904815

IUPAC1-ethyl-2-[(3-piperidin-1-ylsulfonylphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
SMILESCCN/C(=N\Cc1cccc(S(=O)(=O)N2CCCCC2)c1)NCCCn1cccn1
InChIInChI=1S/C21H32N6O2S/c1-2-22-21(23-11-7-13-26-14-8-12-25-26)24-18-19-9-6-10-20(17-19)30(28,29)27-15-4-3-5-16-27/h6,8-10,12,14,17H,2-5,7,11,13,15-16,18H2,1H3,(H2,22,23,24)
InChIKeyYCINAUJZQHVDID-UHFFFAOYSA-N
MW432.59 g/mol
LogP2.20
Rot. Bonds9

About 1-ethyl-2-[(3-piperidin-1-ylsulfonylphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine

1-ethyl-2-[(3-piperidin-1-ylsulfonylphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine (PubChem CID 111904815) has the molecular formula C21H32N6O2S and a molecular weight of 432.59 g/mol. Its IUPAC name is 1-ethyl-2-[(3-piperidin-1-ylsulfonylphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(3-piperidin-1-ylsulfonylphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
PubChem CID111904815
Molecular FormulaC21H32N6O2S
Molecular Weight432.59 g/mol
Exact Mass432.23
IUPAC Name1-ethyl-2-[(3-piperidin-1-ylsulfonylphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
SMILESCCN/C(=N\Cc1cccc(S(=O)(=O)N2CCCCC2)c1)NCCCn1cccn1
InChIInChI=1S/C21H32N6O2S/c1-2-22-21(23-11-7-13-26-14-8-12-25-26)24-18-19-9-6-10-20(17-19)30(28,29)27-15-4-3-5-16-27/h6,8-10,12,14,17H,2-5,7,11,13,15-16,18H2,1H3,(H2,22,23,24)
InChIKeyYCINAUJZQHVDID-UHFFFAOYSA-N
XLogP2.20
TPSA91.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.59
LogP ≤ 52.20
H-Bond Donors ≤ 52
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

2-methyl-1-[(3-piperidin-1-ylsulfonylphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111906539
2-benzyl-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 110954986
1-cyclohexyl-3-ethyl-2-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 110958336
1-ethyl-3-(3-pyrazol-1-ylpropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111268369
2-methyl-1-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111905029
1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)-2-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111710736
N-[3-[[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
CID 111905523
1-ethyl-3-(2-piperidin-1-ylethyl)-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111416126
N-ethyl-2-[3-[[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111905144
1-ethyl-2-[[3-(2-methylpropoxy)phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111906747
2-[(4-bromophenyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111875711
methyl 5-[[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]methyl]-2-methoxybenzoate
CID 111905243

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-piperidin-1-ylsulfonylphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine?
The IUPAC name of 1-ethyl-2-[(3-piperidin-1-ylsulfonylphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine (CID 111904815) is 1-ethyl-2-[(3-piperidin-1-ylsulfonylphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[(3-piperidin-1-ylsulfonylphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine?
The canonical SMILES for 1-ethyl-2-[(3-piperidin-1-ylsulfonylphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine is CCN/C(=N\Cc1cccc(S(=O)(=O)N2CCCCC2)c1)NCCCn1cccn1.
What is the InChIKey of 1-ethyl-2-[(3-piperidin-1-ylsulfonylphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine?
The InChIKey is YCINAUJZQHVDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O2S/c1-2-22-21(23-11-7-13-26-14-8-12-25-26)24-18-19-9-6-10-20(17-19)30(28,29)27-15-4-3-5-16-27/h6,8-10,12,14,17H,2-5,7,11,13,15-16,18H2,1H3,(H2,22,23,24).
What are the key properties of 1-ethyl-2-[(3-piperidin-1-ylsulfonylphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine?
1-ethyl-2-[(3-piperidin-1-ylsulfonylphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine has a molecular weight of 432.59 g/mol, XLogP of 2.20, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-piperidin-1-ylsulfonylphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine is sourced from PubChem (CID 111904815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).