1-[3-(benzenesulfonyl)propyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine

C20H25N3O3S — CID 111949287

IUPAC1-[3-(benzenesulfonyl)propyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine
SMILESC/N=C(\NCCCS(=O)(=O)c1ccccc1)NCC1Cc2ccccc2O1
InChIInChI=1S/C20H25N3O3S/c1-21-20(23-15-17-14-16-8-5-6-11-19(16)26-17)22-12-7-13-27(24,25)18-9-3-2-4-10-18/h2-6,8-11,17H,7,12-15H2,1H3,(H2,21,22,23)
InChIKeyFJWNXMBICQXGPZ-UHFFFAOYSA-N
MW387.51 g/mol
LogP2.02
Rot. Bonds7

About 1-[3-(benzenesulfonyl)propyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine

1-[3-(benzenesulfonyl)propyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine (PubChem CID 111949287) has the molecular formula C20H25N3O3S and a molecular weight of 387.51 g/mol. Its IUPAC name is 1-[3-(benzenesulfonyl)propyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[3-(benzenesulfonyl)propyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine
PubChem CID111949287
Molecular FormulaC20H25N3O3S
Molecular Weight387.51 g/mol
Exact Mass387.16
IUPAC Name1-[3-(benzenesulfonyl)propyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine
SMILESC/N=C(\NCCCS(=O)(=O)c1ccccc1)NCC1Cc2ccccc2O1
InChIInChI=1S/C20H25N3O3S/c1-21-20(23-15-17-14-16-8-5-6-11-19(16)26-17)22-12-7-13-27(24,25)18-9-3-2-4-10-18/h2-6,8-11,17H,7,12-15H2,1H3,(H2,21,22,23)
InChIKeyFJWNXMBICQXGPZ-UHFFFAOYSA-N
XLogP2.02
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[3-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]propyl]benzamide
CID 111949083
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine
CID 111948873
N-[3-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111949082
N-[2-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111928524
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methylguanidine;hydroiodide
CID 111949830
methyl 5-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide
CID 111950174
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-(2-methoxyethyl)-2-methylguanidine
CID 110940538
N-[2-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111950398
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111405444
3-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]-N-propylpropanamide
CID 111950369
N-[4-[2-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111950539
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
CID 111280473

Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzenesulfonyl)propyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine?
The IUPAC name of 1-[3-(benzenesulfonyl)propyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine (CID 111949287) is 1-[3-(benzenesulfonyl)propyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine.
What is the SMILES notation for 1-[3-(benzenesulfonyl)propyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine?
The canonical SMILES for 1-[3-(benzenesulfonyl)propyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine is C/N=C(\NCCCS(=O)(=O)c1ccccc1)NCC1Cc2ccccc2O1.
What is the InChIKey of 1-[3-(benzenesulfonyl)propyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine?
The InChIKey is FJWNXMBICQXGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3S/c1-21-20(23-15-17-14-16-8-5-6-11-19(16)26-17)22-12-7-13-27(24,25)18-9-3-2-4-10-18/h2-6,8-11,17H,7,12-15H2,1H3,(H2,21,22,23).
What are the key properties of 1-[3-(benzenesulfonyl)propyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine?
1-[3-(benzenesulfonyl)propyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine has a molecular weight of 387.51 g/mol, XLogP of 2.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(benzenesulfonyl)propyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine is sourced from PubChem (CID 111949287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).