2-(3-butoxypropyl)-1-ethyl-3-[3-(methanesulfonamido)propyl]guanidine

C14H32N4O3S — CID 111239425

IUPAC2-(3-butoxypropyl)-1-ethyl-3-[3-(methanesulfonamido)propyl]guanidine
SMILESCCCCOCCC/N=C(\NCC)NCCCNS(C)(=O)=O
InChIInChI=1S/C14H32N4O3S/c1-4-6-12-21-13-8-10-17-14(15-5-2)16-9-7-11-18-22(3,19)20/h18H,4-13H2,1-3H3,(H2,15,16,17)
InChIKeyWVLWCWXXNXHPKK-UHFFFAOYSA-N
MW336.50 g/mol
LogP0.69
Rot. Bonds13

About 2-(3-butoxypropyl)-1-ethyl-3-[3-(methanesulfonamido)propyl]guanidine

2-(3-butoxypropyl)-1-ethyl-3-[3-(methanesulfonamido)propyl]guanidine (PubChem CID 111239425) has the molecular formula C14H32N4O3S and a molecular weight of 336.50 g/mol. Its IUPAC name is 2-(3-butoxypropyl)-1-ethyl-3-[3-(methanesulfonamido)propyl]guanidine.

Molecular Properties

Compound Name2-(3-butoxypropyl)-1-ethyl-3-[3-(methanesulfonamido)propyl]guanidine
PubChem CID111239425
Molecular FormulaC14H32N4O3S
Molecular Weight336.50 g/mol
Exact Mass336.22
IUPAC Name2-(3-butoxypropyl)-1-ethyl-3-[3-(methanesulfonamido)propyl]guanidine
SMILESCCCCOCCC/N=C(\NCC)NCCCNS(C)(=O)=O
InChIInChI=1S/C14H32N4O3S/c1-4-6-12-21-13-8-10-17-14(15-5-2)16-9-7-11-18-22(3,19)20/h18H,4-13H2,1-3H3,(H2,15,16,17)
InChIKeyWVLWCWXXNXHPKK-UHFFFAOYSA-N
XLogP0.69
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.50
LogP ≤ 50.69
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

1-ethyl-3-[3-(methanesulfonamido)propyl]-2-(3-methoxypropyl)guanidine;hydroiodide
CID 110974594
2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide
CID 111390694
1-ethyl-2-[3-(methanesulfonamido)propyl]-3-nonylguanidine;hydroiodide
CID 111385956
1-(3-butoxypropyl)-3-ethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111239802
1-ethyl-3-[3-(methanesulfonamido)propyl]-2-(3-phenoxypropyl)guanidine
CID 111417447
2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[2-(methanesulfonamido)ethyl]guanidine
CID 111390577
2-(3-butoxypropyl)-1-(2-tert-butylsulfonylethyl)-3-ethylguanidine;hydroiodide
CID 111573470
1-(3-butoxypropyl)-3-ethyl-2-propylguanidine;hydroiodide
CID 111226433
methyl 5-[[N'-(3-butoxypropyl)-N-ethylcarbamimidoyl]amino]pentanoate
CID 111238713
1-ethyl-2-[3-(methanesulfonamido)propyl]-3-(2-methylsulfanylethyl)guanidine
CID 111343741
2-(3-ethoxypropyl)-1-ethyl-3-hexylguanidine;hydroiodide
CID 111161864
2-(3-butoxypropyl)-1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethylguanidine
CID 111238939

Frequently Asked Questions

What is the IUPAC name of 2-(3-butoxypropyl)-1-ethyl-3-[3-(methanesulfonamido)propyl]guanidine?
The IUPAC name of 2-(3-butoxypropyl)-1-ethyl-3-[3-(methanesulfonamido)propyl]guanidine (CID 111239425) is 2-(3-butoxypropyl)-1-ethyl-3-[3-(methanesulfonamido)propyl]guanidine.
What is the SMILES notation for 2-(3-butoxypropyl)-1-ethyl-3-[3-(methanesulfonamido)propyl]guanidine?
The canonical SMILES for 2-(3-butoxypropyl)-1-ethyl-3-[3-(methanesulfonamido)propyl]guanidine is CCCCOCCC/N=C(\NCC)NCCCNS(C)(=O)=O.
What is the InChIKey of 2-(3-butoxypropyl)-1-ethyl-3-[3-(methanesulfonamido)propyl]guanidine?
The InChIKey is WVLWCWXXNXHPKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H32N4O3S/c1-4-6-12-21-13-8-10-17-14(15-5-2)16-9-7-11-18-22(3,19)20/h18H,4-13H2,1-3H3,(H2,15,16,17).
What are the key properties of 2-(3-butoxypropyl)-1-ethyl-3-[3-(methanesulfonamido)propyl]guanidine?
2-(3-butoxypropyl)-1-ethyl-3-[3-(methanesulfonamido)propyl]guanidine has a molecular weight of 336.50 g/mol, XLogP of 0.69, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butoxypropyl)-1-ethyl-3-[3-(methanesulfonamido)propyl]guanidine is sourced from PubChem (CID 111239425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).