1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[3-(methanesulfonamido)propyl]guanidine

C15H34N4O3S — CID 111717090

IUPAC1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[3-(methanesulfonamido)propyl]guanidine
SMILESCCN/C(=N\CCCNS(C)(=O)=O)NCCC(OCC)C(C)C
InChIInChI=1S/C15H34N4O3S/c1-6-16-15(17-10-8-11-19-23(5,20)21)18-12-9-14(13(3)4)22-7-2/h13-14,19H,6-12H2,1-5H3,(H2,16,17,18)
InChIKeyVZBKNARFMRURJC-UHFFFAOYSA-N
MW350.53 g/mol
LogP0.93
Rot. Bonds12

About 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[3-(methanesulfonamido)propyl]guanidine

1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[3-(methanesulfonamido)propyl]guanidine (PubChem CID 111717090) has the molecular formula C15H34N4O3S and a molecular weight of 350.53 g/mol. Its IUPAC name is 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[3-(methanesulfonamido)propyl]guanidine.

Molecular Properties

Compound Name1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[3-(methanesulfonamido)propyl]guanidine
PubChem CID111717090
Molecular FormulaC15H34N4O3S
Molecular Weight350.53 g/mol
Exact Mass350.24
IUPAC Name1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[3-(methanesulfonamido)propyl]guanidine
SMILESCCN/C(=N\CCCNS(C)(=O)=O)NCCC(OCC)C(C)C
InChIInChI=1S/C15H34N4O3S/c1-6-16-15(17-10-8-11-19-23(5,20)21)18-12-9-14(13(3)4)22-7-2/h13-14,19H,6-12H2,1-5H3,(H2,16,17,18)
InChIKeyVZBKNARFMRURJC-UHFFFAOYSA-N
XLogP0.93
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.53
LogP ≤ 50.93
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-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine;hydroiodide
CID 111718809
2-[3-(dimethylamino)propyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine;hydroiodide
CID 111717913
1-ethyl-2-[3-(methanesulfonamido)propyl]-3-(2-methylsulfanylethyl)guanidine
CID 111343741
1-(3,3-diphenylpropyl)-3-ethyl-2-[3-(methanesulfonamido)propyl]guanidine
CID 111233665
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111718875
1-[(3R)-3-ethoxy-4-methylpentyl]-3-ethyl-2-methylguanidine
CID 97220766
1-butan-2-yl-3-ethyl-2-[3-(methanesulfonamido)propyl]guanidine
CID 110944266
1-ethyl-2-[3-(methanesulfonamido)propyl]-3-nonylguanidine;hydroiodide
CID 111385956
1-ethyl-3-[2-(methanesulfonamido)ethyl]-2-(7-methyloctyl)guanidine;hydroiodide
CID 111204921
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111718619
methyl 3-[[N'-(3-ethoxy-4-methylpentyl)-N-ethylcarbamimidoyl]amino]propanoate
CID 111718420
1-ethyl-2-[3-(methanesulfonamido)propyl]-3-prop-2-ynylguanidine
CID 136922175

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[3-(methanesulfonamido)propyl]guanidine?
The IUPAC name of 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[3-(methanesulfonamido)propyl]guanidine (CID 111717090) is 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[3-(methanesulfonamido)propyl]guanidine.
What is the SMILES notation for 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[3-(methanesulfonamido)propyl]guanidine?
The canonical SMILES for 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[3-(methanesulfonamido)propyl]guanidine is CCN/C(=N\CCCNS(C)(=O)=O)NCCC(OCC)C(C)C.
What is the InChIKey of 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[3-(methanesulfonamido)propyl]guanidine?
The InChIKey is VZBKNARFMRURJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H34N4O3S/c1-6-16-15(17-10-8-11-19-23(5,20)21)18-12-9-14(13(3)4)22-7-2/h13-14,19H,6-12H2,1-5H3,(H2,16,17,18).
What are the key properties of 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[3-(methanesulfonamido)propyl]guanidine?
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[3-(methanesulfonamido)propyl]guanidine has a molecular weight of 350.53 g/mol, XLogP of 0.93, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[3-(methanesulfonamido)propyl]guanidine is sourced from PubChem (CID 111717090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).