2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide

C18H35IN6O — CID 111774841

IUPAC2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCCn1ccnc1C)NCC(C)(C)N1CCOCC1.I
InChIInChI=1S/C18H34N6O.HI/c1-16-20-8-10-23(16)9-6-5-7-21-17(19-4)22-15-18(2,3)24-11-13-25-14-12-24;/h8,10H,5-7,9,11-15H2,1-4H3,(H2,19,21,22);1H
InChIKeyKYJLPLULLDXGKS-UHFFFAOYSA-N
MW478.42 g/mol
LogP1.87
Rot. Bonds8

About 2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide

2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide (PubChem CID 111774841) has the molecular formula C18H35IN6O and a molecular weight of 478.42 g/mol. Its IUPAC name is 2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
PubChem CID111774841
Molecular FormulaC18H35IN6O
Molecular Weight478.42 g/mol
Exact Mass478.19
IUPAC Name2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCCn1ccnc1C)NCC(C)(C)N1CCOCC1.I
InChIInChI=1S/C18H34N6O.HI/c1-16-20-8-10-23(16)9-6-5-7-21-17(19-4)22-15-18(2,3)24-11-13-25-14-12-24;/h8,10H,5-7,9,11-15H2,1-4H3,(H2,19,21,22);1H
InChIKeyKYJLPLULLDXGKS-UHFFFAOYSA-N
XLogP1.87
TPSA66.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.42
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111772275
1-hexyl-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111161052
1-(5,5-dimethylhexyl)-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111315930
2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111776950
2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111315903
2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]-3-(7-methyloctyl)guanidine;hydroiodide
CID 111773389
2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine
CID 111314364
2-methyl-1-(5-methylhexyl)-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111579591
1-(2-methoxyethyl)-2-methyl-3-[4-(2-methylimidazol-1-yl)butyl]guanidine
CID 111770568
2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 111784225
2-methyl-1-[3-(N-methylanilino)propyl]-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111315553
1-[3-(4-fluorophenoxy)propyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111314521

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide (CID 111774841) is 2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide is C/N=C(\NCCCCn1ccnc1C)NCC(C)(C)N1CCOCC1.I.
What is the InChIKey of 2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide?
The InChIKey is KYJLPLULLDXGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N6O.HI/c1-16-20-8-10-23(16)9-6-5-7-21-17(19-4)22-15-18(2,3)24-11-13-25-14-12-24;/h8,10H,5-7,9,11-15H2,1-4H3,(H2,19,21,22);1H.
What are the key properties of 2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide?
2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide has a molecular weight of 478.42 g/mol, XLogP of 1.87, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111774841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).