1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine

C20H26N4O3S — CID 111072741

IUPAC1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine
SMILESCOCCNS(=O)(=O)c1ccc(C/N=C(\N)Nc2ccc3c(c2)CCC3)cc1
InChIInChI=1S/C20H26N4O3S/c1-27-12-11-23-28(25,26)19-9-5-15(6-10-19)14-22-20(21)24-18-8-7-16-3-2-4-17(16)13-18/h5-10,13,23H,2-4,11-12,14H2,1H3,(H3,21,22,24)
InChIKeyLOFPCSWEKANJHD-UHFFFAOYSA-N
MW402.52 g/mol
LogP2.03
Rot. Bonds8

About 1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine

1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine (PubChem CID 111072741) has the molecular formula C20H26N4O3S and a molecular weight of 402.52 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine
PubChem CID111072741
Molecular FormulaC20H26N4O3S
Molecular Weight402.52 g/mol
Exact Mass402.17
IUPAC Name1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine
SMILESCOCCNS(=O)(=O)c1ccc(C/N=C(\N)Nc2ccc3c(c2)CCC3)cc1
InChIInChI=1S/C20H26N4O3S/c1-27-12-11-23-28(25,26)19-9-5-15(6-10-19)14-22-20(21)24-18-8-7-16-3-2-4-17(16)13-18/h5-10,13,23H,2-4,11-12,14H2,1H3,(H3,21,22,24)
InChIKeyLOFPCSWEKANJHD-UHFFFAOYSA-N
XLogP2.03
TPSA105.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 52.03
H-Bond Donors ≤ 53
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

methyl N-[4-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]phenyl]carbamate
CID 111066305
methyl N-[4-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide
CID 111066304
1-(4-ethylphenyl)-2-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111811681
1-butyl-2-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine
CID 111072709
2-benzyl-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide
CID 111022842
2-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-1-(4-methoxyphenyl)guanidine
CID 111811710
4-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]-N-butan-2-ylbenzamide
CID 111072119
1-(2,3-dihydro-1H-inden-5-yl)-2-[[3-(2-methoxyethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111061404
1-(2,3-dihydro-1H-inden-5-yl)-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111052071
1-(2,3-dihydro-1H-inden-5-yl)-2-[(2-methyl-4-sulfamoylphenyl)methyl]guanidine
CID 120581685
2-[(3-bromo-4-methoxyphenyl)methyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine
CID 111095666
1-(2,3-dihydro-1H-inden-5-yl)-2-[(6-methyl-3-pyridinyl)methyl]guanidine
CID 119118827

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine?
The IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine (CID 111072741) is 1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine is COCCNS(=O)(=O)c1ccc(C/N=C(\N)Nc2ccc3c(c2)CCC3)cc1.
What is the InChIKey of 1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine?
The InChIKey is LOFPCSWEKANJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3S/c1-27-12-11-23-28(25,26)19-9-5-15(6-10-19)14-22-20(21)24-18-8-7-16-3-2-4-17(16)13-18/h5-10,13,23H,2-4,11-12,14H2,1H3,(H3,21,22,24).
What are the key properties of 1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine?
1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine has a molecular weight of 402.52 g/mol, XLogP of 2.03, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111072741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).