1-(3,4-dihydro-2H-chromen-4-yl)-2-[3-(methanesulfonamido)propyl]guanidine;hydroiodide

C14H23IN4O3S — CID 111598925

IUPAC1-(3,4-dihydro-2H-chromen-4-yl)-2-[3-(methanesulfonamido)propyl]guanidine;hydroiodide
SMILESCS(=O)(=O)NCCC/N=C(\N)NC1CCOc2ccccc21.I
InChIInChI=1S/C14H22N4O3S.HI/c1-22(19,20)17-9-4-8-16-14(15)18-12-7-10-21-13-6-3-2-5-11(12)13;/h2-3,5-6,12,17H,4,7-10H2,1H3,(H3,15,16,18);1H
InChIKeyLZHPOZMYQCPGFL-UHFFFAOYSA-N
MW454.33 g/mol
LogP0.97
Rot. Bonds6

About 1-(3,4-dihydro-2H-chromen-4-yl)-2-[3-(methanesulfonamido)propyl]guanidine;hydroiodide

1-(3,4-dihydro-2H-chromen-4-yl)-2-[3-(methanesulfonamido)propyl]guanidine;hydroiodide (PubChem CID 111598925) has the molecular formula C14H23IN4O3S and a molecular weight of 454.33 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[3-(methanesulfonamido)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-chromen-4-yl)-2-[3-(methanesulfonamido)propyl]guanidine;hydroiodide
PubChem CID111598925
Molecular FormulaC14H23IN4O3S
Molecular Weight454.33 g/mol
Exact Mass454.05
IUPAC Name1-(3,4-dihydro-2H-chromen-4-yl)-2-[3-(methanesulfonamido)propyl]guanidine;hydroiodide
SMILESCS(=O)(=O)NCCC/N=C(\N)NC1CCOc2ccccc21.I
InChIInChI=1S/C14H22N4O3S.HI/c1-22(19,20)17-9-4-8-16-14(15)18-12-7-10-21-13-6-3-2-5-11(12)13;/h2-3,5-6,12,17H,4,7-10H2,1H3,(H3,15,16,18);1H
InChIKeyLZHPOZMYQCPGFL-UHFFFAOYSA-N
XLogP0.97
TPSA105.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.33
LogP ≤ 50.97
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dihydro-2H-chromen-4-yl)-2-pentylguanidine
CID 111597420
1-(3,4-dihydro-2H-chromen-4-yl)-2-propylguanidine;hydroiodide
CID 75418867
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-[(5-methylthiophen-2-yl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 119942654
N-[2-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 119140657
1-(3,4-dihydro-2H-chromen-4-yl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 119146600
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-fluorophenyl)sulfonylethyl]guanidine;hydroiodide
CID 119164658
2-(3-cyclohexyloxypropyl)-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
CID 111597857
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(2,2-dimethylmorpholin-4-yl)ethyl]guanidine;hydroiodide
CID 119140967
cyclopentyl 4-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]butanoate;hydroiodide
CID 111810885
1-(3,4-dihydro-2H-chromen-4-yl)-2-[[2-(dimethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111598017
2-[2-(4-chlorophenyl)sulfonylethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine
CID 119140818
2-[2-[butan-2-yl(methyl)amino]ethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
CID 111600095

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[3-(methanesulfonamido)propyl]guanidine;hydroiodide?
The IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[3-(methanesulfonamido)propyl]guanidine;hydroiodide (CID 111598925) is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[3-(methanesulfonamido)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[3-(methanesulfonamido)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[3-(methanesulfonamido)propyl]guanidine;hydroiodide is CS(=O)(=O)NCCC/N=C(\N)NC1CCOc2ccccc21.I.
What is the InChIKey of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[3-(methanesulfonamido)propyl]guanidine;hydroiodide?
The InChIKey is LZHPOZMYQCPGFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3S.HI/c1-22(19,20)17-9-4-8-16-14(15)18-12-7-10-21-13-6-3-2-5-11(12)13;/h2-3,5-6,12,17H,4,7-10H2,1H3,(H3,15,16,18);1H.
What are the key properties of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[3-(methanesulfonamido)propyl]guanidine;hydroiodide?
1-(3,4-dihydro-2H-chromen-4-yl)-2-[3-(methanesulfonamido)propyl]guanidine;hydroiodide has a molecular weight of 454.33 g/mol, XLogP of 0.97, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[3-(methanesulfonamido)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111598925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).