2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide

C14H31IN4O3S — CID 111390694

IUPAC2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCOCC1CC1)NCCCNS(C)(=O)=O.I
InChIInChI=1S/C14H30N4O3S.HI/c1-3-15-14(16-8-4-10-18-22(2,19)20)17-9-5-11-21-12-13-6-7-13;/h13,18H,3-12H2,1-2H3,(H2,15,16,17);1H
InChIKeyNZFPALZZDVEQKG-UHFFFAOYSA-N
MW462.40 g/mol
LogP0.92
Rot. Bonds12

About 2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide

2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide (PubChem CID 111390694) has the molecular formula C14H31IN4O3S and a molecular weight of 462.40 g/mol. Its IUPAC name is 2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide
PubChem CID111390694
Molecular FormulaC14H31IN4O3S
Molecular Weight462.40 g/mol
Exact Mass462.12
IUPAC Name2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCOCC1CC1)NCCCNS(C)(=O)=O.I
InChIInChI=1S/C14H30N4O3S.HI/c1-3-15-14(16-8-4-10-18-22(2,19)20)17-9-5-11-21-12-13-6-7-13;/h13,18H,3-12H2,1-2H3,(H2,15,16,17);1H
InChIKeyNZFPALZZDVEQKG-UHFFFAOYSA-N
XLogP0.92
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.40
LogP ≤ 50.92
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[2-(methanesulfonamido)ethyl]guanidine
CID 111390577
2-(3-butoxypropyl)-1-ethyl-3-[3-(methanesulfonamido)propyl]guanidine
CID 111239425
1-ethyl-3-[3-(methanesulfonamido)propyl]-2-(3-methoxypropyl)guanidine;hydroiodide
CID 110974594
1-(2-butoxyethyl)-2-[3-(cyclopropylmethoxy)propyl]-3-ethylguanidine;hydroiodide
CID 111392052
methyl 5-[[N'-[3-(cyclopropylmethoxy)propyl]-N-ethylcarbamimidoyl]amino]pentanoate;hydroiodide
CID 111391910
1-ethyl-3-(2-methylsulfonylethyl)-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111642653
2-[3-(cyclopropylmethoxy)propyl]-1-[4-(diethylamino)butyl]-3-ethylguanidine;hydroiodide
CID 111392852
2-[3-(cyclopropylmethoxy)propyl]-1-[2-(diethylamino)ethyl]-3-ethylguanidine;hydroiodide
CID 111392380
ethyl 4-[[[3-(cyclopropylmethoxy)propylamino]-(ethylamino)methylidene]amino]butanoate;hydroiodide
CID 111392766
2-cyclopentyl-N-[2-[[N'-[3-(cyclopropylmethoxy)propyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111391980
2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[2-(2-methylpropoxy)ethyl]guanidine
CID 111392977
tert-butyl N-[2-[[N'-[3-(cyclopropylmethoxy)propyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate
CID 111392495

Frequently Asked Questions

What is the IUPAC name of 2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide?
The IUPAC name of 2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide (CID 111390694) is 2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide?
The canonical SMILES for 2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide is CCN/C(=N\CCCOCC1CC1)NCCCNS(C)(=O)=O.I.
What is the InChIKey of 2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide?
The InChIKey is NZFPALZZDVEQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N4O3S.HI/c1-3-15-14(16-8-4-10-18-22(2,19)20)17-9-5-11-21-12-13-6-7-13;/h13,18H,3-12H2,1-2H3,(H2,15,16,17);1H.
What are the key properties of 2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide?
2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide has a molecular weight of 462.40 g/mol, XLogP of 0.92, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111390694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).