1-(cyclopropylmethyl)-3-ethyl-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine

C18H28N4O2S — CID 111868332

IUPAC1-(cyclopropylmethyl)-3-ethyl-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(S(=O)(=O)N2CCCC2)cc1)NCC1CC1
InChIInChI=1S/C18H28N4O2S/c1-2-19-18(20-13-15-5-6-15)21-14-16-7-9-17(10-8-16)25(23,24)22-11-3-4-12-22/h7-10,15H,2-6,11-14H2,1H3,(H2,19,20,21)
InChIKeyJBEXLJHZLKDXEQ-UHFFFAOYSA-N
MW364.52 g/mol
LogP1.94
Rot. Bonds7

About 1-(cyclopropylmethyl)-3-ethyl-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine

1-(cyclopropylmethyl)-3-ethyl-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine (PubChem CID 111868332) has the molecular formula C18H28N4O2S and a molecular weight of 364.52 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-3-ethyl-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-3-ethyl-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
PubChem CID111868332
Molecular FormulaC18H28N4O2S
Molecular Weight364.52 g/mol
Exact Mass364.19
IUPAC Name1-(cyclopropylmethyl)-3-ethyl-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(S(=O)(=O)N2CCCC2)cc1)NCC1CC1
InChIInChI=1S/C18H28N4O2S/c1-2-19-18(20-13-15-5-6-15)21-14-16-7-9-17(10-8-16)25(23,24)22-11-3-4-12-22/h7-10,15H,2-6,11-14H2,1H3,(H2,19,20,21)
InChIKeyJBEXLJHZLKDXEQ-UHFFFAOYSA-N
XLogP1.94
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.52
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111182741
1-ethyl-3-(2-methoxyethyl)-2-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine
CID 110941636
1-ethyl-3-prop-2-enyl-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 110980901
1-ethyl-3-[(4-fluorophenyl)methyl]-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111232179
2-benzyl-1-ethyl-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 110954073
1-butan-2-yl-3-ethyl-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 110944133
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 111131064
1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111401469
N-ethyl-N'-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrolidine-1-carboximidamide
CID 110955668
1-ethyl-3-[(2-methylphenyl)methyl]-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111359958
1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111716270
1-tert-butyl-3-ethyl-2-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]guanidine
CID 110964941

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-3-ethyl-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine?
The IUPAC name of 1-(cyclopropylmethyl)-3-ethyl-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine (CID 111868332) is 1-(cyclopropylmethyl)-3-ethyl-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine.
What is the SMILES notation for 1-(cyclopropylmethyl)-3-ethyl-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine?
The canonical SMILES for 1-(cyclopropylmethyl)-3-ethyl-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine is CCN/C(=N\Cc1ccc(S(=O)(=O)N2CCCC2)cc1)NCC1CC1.
What is the InChIKey of 1-(cyclopropylmethyl)-3-ethyl-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine?
The InChIKey is JBEXLJHZLKDXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2S/c1-2-19-18(20-13-15-5-6-15)21-14-16-7-9-17(10-8-16)25(23,24)22-11-3-4-12-22/h7-10,15H,2-6,11-14H2,1H3,(H2,19,20,21).
What are the key properties of 1-(cyclopropylmethyl)-3-ethyl-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine?
1-(cyclopropylmethyl)-3-ethyl-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine has a molecular weight of 364.52 g/mol, XLogP of 1.94, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-3-ethyl-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine is sourced from PubChem (CID 111868332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).