1-(3-ethoxypropyl)-3-[2-(methanesulfonamido)-2-methylpropyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide

C19H35IN4O4S — CID 111112009

IUPAC1-(3-ethoxypropyl)-3-[2-(methanesulfonamido)-2-methylpropyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCOCCCN/C(=N\Cc1ccc(OC)cc1)NCC(C)(C)NS(C)(=O)=O.I
InChIInChI=1S/C19H34N4O4S.HI/c1-6-27-13-7-12-20-18(22-15-19(2,3)23-28(5,24)25)21-14-16-8-10-17(26-4)11-9-16;/h8-11,23H,6-7,12-15H2,1-5H3,(H2,20,21,22);1H
InChIKeyFONBPLWHZIVEGU-UHFFFAOYSA-N
MW542.48 g/mol
LogP2.10
Rot. Bonds12

About 1-(3-ethoxypropyl)-3-[2-(methanesulfonamido)-2-methylpropyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide

1-(3-ethoxypropyl)-3-[2-(methanesulfonamido)-2-methylpropyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111112009) has the molecular formula C19H35IN4O4S and a molecular weight of 542.48 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-3-[2-(methanesulfonamido)-2-methylpropyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-3-[2-(methanesulfonamido)-2-methylpropyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111112009
Molecular FormulaC19H35IN4O4S
Molecular Weight542.48 g/mol
Exact Mass542.14
IUPAC Name1-(3-ethoxypropyl)-3-[2-(methanesulfonamido)-2-methylpropyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCOCCCN/C(=N\Cc1ccc(OC)cc1)NCC(C)(C)NS(C)(=O)=O.I
InChIInChI=1S/C19H34N4O4S.HI/c1-6-27-13-7-12-20-18(22-15-19(2,3)23-28(5,24)25)21-14-16-8-10-17(26-4)11-9-16;/h8-11,23H,6-7,12-15H2,1-5H3,(H2,20,21,22);1H
InChIKeyFONBPLWHZIVEGU-UHFFFAOYSA-N
XLogP2.10
TPSA101.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.48
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-ethoxypropyl)-3-[3-(methanesulfonamido)propyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 110925238
1-ethyl-3-[2-(methanesulfonamido)-2-methylpropyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 111781834
1-(3-ethoxypropyl)-3-(2-hydroxy-2-methylpropyl)-2-[(4-methoxyphenyl)methyl]guanidine
CID 111109631
1-(3-ethoxypropyl)-3-(4-hydroxy-2,2-dimethylbutyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111478596
1-(3-ethoxypropyl)-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine
CID 110928223
1-(3-ethoxypropyl)-3-(2-hydroxy-2,3-dimethylpentyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111121589
3-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 110917175
1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 110926506
1-(3-ethoxypropyl)-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2-[(4-methoxyphenyl)methyl]guanidine
CID 111439347
1-butyl-3-[2-(methanesulfonamido)-2-methylpropyl]-2-[(4-methylphenyl)methyl]guanidine
CID 111112014
N-[2-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide
CID 110926821
3-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 110913327

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-3-[2-(methanesulfonamido)-2-methylpropyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-ethoxypropyl)-3-[2-(methanesulfonamido)-2-methylpropyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide (CID 111112009) is 1-(3-ethoxypropyl)-3-[2-(methanesulfonamido)-2-methylpropyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethoxypropyl)-3-[2-(methanesulfonamido)-2-methylpropyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-ethoxypropyl)-3-[2-(methanesulfonamido)-2-methylpropyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide is CCOCCCN/C(=N\Cc1ccc(OC)cc1)NCC(C)(C)NS(C)(=O)=O.I.
What is the InChIKey of 1-(3-ethoxypropyl)-3-[2-(methanesulfonamido)-2-methylpropyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is FONBPLWHZIVEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N4O4S.HI/c1-6-27-13-7-12-20-18(22-15-19(2,3)23-28(5,24)25)21-14-16-8-10-17(26-4)11-9-16;/h8-11,23H,6-7,12-15H2,1-5H3,(H2,20,21,22);1H.
What are the key properties of 1-(3-ethoxypropyl)-3-[2-(methanesulfonamido)-2-methylpropyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide?
1-(3-ethoxypropyl)-3-[2-(methanesulfonamido)-2-methylpropyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 542.48 g/mol, XLogP of 2.10, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-3-[2-(methanesulfonamido)-2-methylpropyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111112009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).