1-ethyl-3-(2-methylcyclopropyl)-2-(4-phenylmethoxybutyl)guanidine;hydroiodide

C18H30IN3O — CID 111962110

IUPAC1-ethyl-3-(2-methylcyclopropyl)-2-(4-phenylmethoxybutyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCCOCc1ccccc1)NC1CC1C.I
InChIInChI=1S/C18H29N3O.HI/c1-3-19-18(21-17-13-15(17)2)20-11-7-8-12-22-14-16-9-5-4-6-10-16;/h4-6,9-10,15,17H,3,7-8,11-14H2,1-2H3,(H2,19,20,21);1H
InChIKeyMQXVOOUISNQVNR-UHFFFAOYSA-N
MW431.36 g/mol
LogP3.56
Rot. Bonds9

About 1-ethyl-3-(2-methylcyclopropyl)-2-(4-phenylmethoxybutyl)guanidine;hydroiodide

1-ethyl-3-(2-methylcyclopropyl)-2-(4-phenylmethoxybutyl)guanidine;hydroiodide (PubChem CID 111962110) has the molecular formula C18H30IN3O and a molecular weight of 431.36 g/mol. Its IUPAC name is 1-ethyl-3-(2-methylcyclopropyl)-2-(4-phenylmethoxybutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(2-methylcyclopropyl)-2-(4-phenylmethoxybutyl)guanidine;hydroiodide
PubChem CID111962110
Molecular FormulaC18H30IN3O
Molecular Weight431.36 g/mol
Exact Mass431.14
IUPAC Name1-ethyl-3-(2-methylcyclopropyl)-2-(4-phenylmethoxybutyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCCOCc1ccccc1)NC1CC1C.I
InChIInChI=1S/C18H29N3O.HI/c1-3-19-18(21-17-13-15(17)2)20-11-7-8-12-22-14-16-9-5-4-6-10-16;/h4-6,9-10,15,17H,3,7-8,11-14H2,1-2H3,(H2,19,20,21);1H
InChIKeyMQXVOOUISNQVNR-UHFFFAOYSA-N
XLogP3.56
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.36
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-ethyl-3-(2-methylcyclopropyl)-2-[4-(2-phenylethoxy)butyl]guanidine
CID 111961129
1,3-diethyl-2-(4-phenylmethoxybutyl)guanidine
CID 110917028
1-ethyl-2-(4-phenylmethoxybutyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111316899
1-ethyl-2-[3-(furan-2-ylmethoxy)propyl]-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111399106
2-methyl-1-(2-methylcyclopropyl)-3-(4-phenylmethoxybutyl)guanidine;hydroiodide
CID 111963724
1-ethyl-2-[4-(2-methoxyethoxy)butyl]-3-(2-methylcyclopropyl)guanidine
CID 111962055
1-ethyl-3-(4-hydroxycyclohexyl)-2-(2-phenylmethoxyethyl)guanidine;hydroiodide
CID 111978883
1-ethyl-2-[4-(N-methylanilino)butyl]-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111961606
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(4-phenylmethoxybutyl)guanidine
CID 109439895
1-ethyl-2-[3-(N-methylanilino)propyl]-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111953398
N-ethyl-4-methyl-N'-(4-phenylmethoxybutyl)piperidine-1-carboximidamide;hydroiodide
CID 111210298
1-(1-benzyl-2-methylpiperidin-4-yl)-2-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
CID 109459255

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-methylcyclopropyl)-2-(4-phenylmethoxybutyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(2-methylcyclopropyl)-2-(4-phenylmethoxybutyl)guanidine;hydroiodide (CID 111962110) is 1-ethyl-3-(2-methylcyclopropyl)-2-(4-phenylmethoxybutyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(2-methylcyclopropyl)-2-(4-phenylmethoxybutyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(2-methylcyclopropyl)-2-(4-phenylmethoxybutyl)guanidine;hydroiodide is CCN/C(=N\CCCCOCc1ccccc1)NC1CC1C.I.
What is the InChIKey of 1-ethyl-3-(2-methylcyclopropyl)-2-(4-phenylmethoxybutyl)guanidine;hydroiodide?
The InChIKey is MQXVOOUISNQVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O.HI/c1-3-19-18(21-17-13-15(17)2)20-11-7-8-12-22-14-16-9-5-4-6-10-16;/h4-6,9-10,15,17H,3,7-8,11-14H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-3-(2-methylcyclopropyl)-2-(4-phenylmethoxybutyl)guanidine;hydroiodide?
1-ethyl-3-(2-methylcyclopropyl)-2-(4-phenylmethoxybutyl)guanidine;hydroiodide has a molecular weight of 431.36 g/mol, XLogP of 3.56, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-methylcyclopropyl)-2-(4-phenylmethoxybutyl)guanidine;hydroiodide is sourced from PubChem (CID 111962110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).