1-[3-(cyclopropylmethoxy)propyl]-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide

C15H33IN4O3S — CID 111392540

IUPAC1-[3-(cyclopropylmethoxy)propyl]-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide
SMILESCCS(=O)(=O)N(C)CCCN/C(=N\C)NCCCOCC1CC1.I
InChIInChI=1S/C15H32N4O3S.HI/c1-4-23(20,21)19(3)11-5-9-17-15(16-2)18-10-6-12-22-13-14-7-8-14;/h14H,4-13H2,1-3H3,(H2,16,17,18);1H
InChIKeyPBVDFADUXZNWPE-UHFFFAOYSA-N
MW476.43 g/mol
LogP1.26
Rot. Bonds12

About 1-[3-(cyclopropylmethoxy)propyl]-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide

1-[3-(cyclopropylmethoxy)propyl]-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide (PubChem CID 111392540) has the molecular formula C15H33IN4O3S and a molecular weight of 476.43 g/mol. Its IUPAC name is 1-[3-(cyclopropylmethoxy)propyl]-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(cyclopropylmethoxy)propyl]-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide
PubChem CID111392540
Molecular FormulaC15H33IN4O3S
Molecular Weight476.43 g/mol
Exact Mass476.13
IUPAC Name1-[3-(cyclopropylmethoxy)propyl]-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide
SMILESCCS(=O)(=O)N(C)CCCN/C(=N\C)NCCCOCC1CC1.I
InChIInChI=1S/C15H32N4O3S.HI/c1-4-23(20,21)19(3)11-5-9-17-15(16-2)18-10-6-12-22-13-14-7-8-14;/h14H,4-13H2,1-3H3,(H2,16,17,18);1H
InChIKeyPBVDFADUXZNWPE-UHFFFAOYSA-N
XLogP1.26
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.43
LogP ≤ 51.26
H-Bond Donors ≤ 52
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-butoxypropyl)-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methylguanidine
CID 111239183
1-[3-(cyclopropylmethoxy)propyl]-3-[3-(dipropylamino)propyl]-2-methylguanidine;hydroiodide
CID 111391574
1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111402015
1-[3-(cyclopropylmethoxy)propyl]-3-[2-(diethylsulfamoyl)ethyl]-2-methylguanidine
CID 111768061
1-butyl-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine
CID 111151016
1-[3-(cyclopropylmethoxy)propyl]-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide
CID 111391352
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-methylguanidine
CID 84584168
1-[3-(cyclopropylmethoxy)propyl]-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine
CID 111392351
1-[3-(cyclopropylmethoxy)propyl]-3-[2-(diethylamino)ethyl]-2-methylguanidine
CID 111392715
1-[3-(cyclopropylmethoxy)propyl]-3-[4-(diethylamino)butyl]-2-methylguanidine
CID 111391801
1-[3-(dimethylamino)propyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643659
3-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111392238

Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide (CID 111392540) is 1-[3-(cyclopropylmethoxy)propyl]-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[3-(cyclopropylmethoxy)propyl]-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[3-(cyclopropylmethoxy)propyl]-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide is CCS(=O)(=O)N(C)CCCN/C(=N\C)NCCCOCC1CC1.I.
What is the InChIKey of 1-[3-(cyclopropylmethoxy)propyl]-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide?
The InChIKey is PBVDFADUXZNWPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32N4O3S.HI/c1-4-23(20,21)19(3)11-5-9-17-15(16-2)18-10-6-12-22-13-14-7-8-14;/h14H,4-13H2,1-3H3,(H2,16,17,18);1H.
What are the key properties of 1-[3-(cyclopropylmethoxy)propyl]-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide?
1-[3-(cyclopropylmethoxy)propyl]-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide has a molecular weight of 476.43 g/mol, XLogP of 1.26, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyclopropylmethoxy)propyl]-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111392540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).