1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine

C22H31N5O2S — CID 111923421

IUPAC1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(S(=O)(=O)NC)cc1)NC1CCN(c2ccc(C)cc2)C1
InChIInChI=1S/C22H31N5O2S/c1-4-24-22(25-15-18-7-11-21(12-8-18)30(28,29)23-3)26-19-13-14-27(16-19)20-9-5-17(2)6-10-20/h5-12,19,23H,4,13-16H2,1-3H3,(H2,24,25,26)
InChIKeyGDGDQFFJWPJNFI-UHFFFAOYSA-N
MW429.59 g/mol
LogP2.24
Rot. Bonds7

About 1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine

1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine (PubChem CID 111923421) has the molecular formula C22H31N5O2S and a molecular weight of 429.59 g/mol. Its IUPAC name is 1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
PubChem CID111923421
Molecular FormulaC22H31N5O2S
Molecular Weight429.59 g/mol
Exact Mass429.22
IUPAC Name1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(S(=O)(=O)NC)cc1)NC1CCN(c2ccc(C)cc2)C1
InChIInChI=1S/C22H31N5O2S/c1-4-24-22(25-15-18-7-11-21(12-8-18)30(28,29)23-3)26-19-13-14-27(16-19)20-9-5-17(2)6-10-20/h5-12,19,23H,4,13-16H2,1-3H3,(H2,24,25,26)
InChIKeyGDGDQFFJWPJNFI-UHFFFAOYSA-N
XLogP2.24
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111923940
4-[[[ethylamino-[[1-(4-methylphenyl)pyrrolidin-3-yl]amino]methylidene]amino]methyl]-N-methylbenzamide
CID 111924021
N-[4-[[[ethylamino-[[1-(4-methylphenyl)pyrrolidin-3-yl]amino]methylidene]amino]methyl]phenyl]-2-methylpropanamide
CID 111923763
1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[(3-sulfamoylphenyl)methyl]guanidine
CID 111924339
1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111924053
1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-(2-methylsulfonylethyl)guanidine
CID 111923909
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine
CID 111996957
1-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111317000
1-ethyl-3-(4-hydroxycyclohexyl)-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111189635
1-cyclopentyl-3-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 110991780
2-(cyclopropylmethyl)-1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine
CID 111923625
2-benzyl-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111908886

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine (CID 111923421) is 1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(S(=O)(=O)NC)cc1)NC1CCN(c2ccc(C)cc2)C1.
What is the InChIKey of 1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine?
The InChIKey is GDGDQFFJWPJNFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O2S/c1-4-24-22(25-15-18-7-11-21(12-8-18)30(28,29)23-3)26-19-13-14-27(16-19)20-9-5-17(2)6-10-20/h5-12,19,23H,4,13-16H2,1-3H3,(H2,24,25,26).
What are the key properties of 1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine?
1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine has a molecular weight of 429.59 g/mol, XLogP of 2.24, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111923421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).