1-[3-(cyclopropylmethoxy)propyl]-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine

C14H30N4O3S — CID 111392351

IUPAC1-[3-(cyclopropylmethoxy)propyl]-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine
SMILESCCS(=O)(=O)NCCCN/C(=N\C)NCCCOCC1CC1
InChIInChI=1S/C14H30N4O3S/c1-3-22(19,20)18-10-4-8-16-14(15-2)17-9-5-11-21-12-13-6-7-13/h13,18H,3-12H2,1-2H3,(H2,15,16,17)
InChIKeyAQZXKZBTQSTGMH-UHFFFAOYSA-N
MW334.49 g/mol
LogP0.30
Rot. Bonds12

About 1-[3-(cyclopropylmethoxy)propyl]-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine

1-[3-(cyclopropylmethoxy)propyl]-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine (PubChem CID 111392351) has the molecular formula C14H30N4O3S and a molecular weight of 334.49 g/mol. Its IUPAC name is 1-[3-(cyclopropylmethoxy)propyl]-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[3-(cyclopropylmethoxy)propyl]-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine
PubChem CID111392351
Molecular FormulaC14H30N4O3S
Molecular Weight334.49 g/mol
Exact Mass334.20
IUPAC Name1-[3-(cyclopropylmethoxy)propyl]-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine
SMILESCCS(=O)(=O)NCCCN/C(=N\C)NCCCOCC1CC1
InChIInChI=1S/C14H30N4O3S/c1-3-22(19,20)18-10-4-8-16-14(15-2)17-9-5-11-21-12-13-6-7-13/h13,18H,3-12H2,1-2H3,(H2,15,16,17)
InChIKeyAQZXKZBTQSTGMH-UHFFFAOYSA-N
XLogP0.30
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.49
LogP ≤ 50.30
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-(ethylsulfonylamino)propyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111641989
1-(cyclopropylmethyl)-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine
CID 111868210
1-butyl-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine
CID 111151016
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-methylguanidine
CID 84584168
1-[3-(cyclopropylmethoxy)propyl]-3-[2-(diethylsulfamoyl)ethyl]-2-methylguanidine
CID 111768061
1-[2-(cyclopropylmethoxy)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine
CID 111763261
1-[3-(cyclopropylmethoxy)propyl]-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide
CID 111391352
1-(2-ethoxyethyl)-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine;hydroiodide
CID 111895092
1-[3-(cyclopropylmethoxy)propyl]-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide
CID 111392540
1-[3-(cyclopropylmethoxy)propyl]-3-[2-(diethylamino)ethyl]-2-methylguanidine
CID 111392715
ethyl 4-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]butanoate
CID 111390553
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine
CID 111786797

Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine?
The IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine (CID 111392351) is 1-[3-(cyclopropylmethoxy)propyl]-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine.
What is the SMILES notation for 1-[3-(cyclopropylmethoxy)propyl]-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine?
The canonical SMILES for 1-[3-(cyclopropylmethoxy)propyl]-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine is CCS(=O)(=O)NCCCN/C(=N\C)NCCCOCC1CC1.
What is the InChIKey of 1-[3-(cyclopropylmethoxy)propyl]-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine?
The InChIKey is AQZXKZBTQSTGMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N4O3S/c1-3-22(19,20)18-10-4-8-16-14(15-2)17-9-5-11-21-12-13-6-7-13/h13,18H,3-12H2,1-2H3,(H2,15,16,17).
What are the key properties of 1-[3-(cyclopropylmethoxy)propyl]-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine?
1-[3-(cyclopropylmethoxy)propyl]-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine has a molecular weight of 334.49 g/mol, XLogP of 0.30, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyclopropylmethoxy)propyl]-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine is sourced from PubChem (CID 111392351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).