2-methyl-1-[(6-methyl-2-pyridinyl)methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide

C18H31IN4O2 — CID 111642881

IUPAC2-methyl-1-[(6-methyl-2-pyridinyl)methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCC1CCOCC1)NCc1cccc(C)n1.I
InChIInChI=1S/C18H30N4O2.HI/c1-15-5-3-6-17(22-15)13-21-18(19-2)20-9-4-10-24-14-16-7-11-23-12-8-16;/h3,5-6,16H,4,7-14H2,1-2H3,(H2,19,20,21);1H
InChIKeyGHBOHXXWHWILPC-UHFFFAOYSA-N
MW462.38 g/mol
LogP2.51
Rot. Bonds8

About 2-methyl-1-[(6-methyl-2-pyridinyl)methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide

2-methyl-1-[(6-methyl-2-pyridinyl)methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 111642881) has the molecular formula C18H31IN4O2 and a molecular weight of 462.38 g/mol. Its IUPAC name is 2-methyl-1-[(6-methyl-2-pyridinyl)methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(6-methyl-2-pyridinyl)methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
PubChem CID111642881
Molecular FormulaC18H31IN4O2
Molecular Weight462.38 g/mol
Exact Mass462.15
IUPAC Name2-methyl-1-[(6-methyl-2-pyridinyl)methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCC1CCOCC1)NCc1cccc(C)n1.I
InChIInChI=1S/C18H30N4O2.HI/c1-15-5-3-6-17(22-15)13-21-18(19-2)20-9-4-10-24-14-16-7-11-23-12-8-16;/h3,5-6,16H,4,7-14H2,1-2H3,(H2,19,20,21);1H
InChIKeyGHBOHXXWHWILPC-UHFFFAOYSA-N
XLogP2.51
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.38
LogP ≤ 52.51
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

2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111641861
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine
CID 111642322
1-[(2-fluorophenyl)methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644103
1-[(4-bromophenyl)methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111977687
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111644451
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111643343
3-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111645569
1-[[3-(dimethylamino)phenyl]methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111642753
1-[(4-tert-butylphenyl)methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644017
1-[(2-chlorophenyl)methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642860
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111644435
1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111641891

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(6-methyl-2-pyridinyl)methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(6-methyl-2-pyridinyl)methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide (CID 111642881) is 2-methyl-1-[(6-methyl-2-pyridinyl)methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(6-methyl-2-pyridinyl)methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(6-methyl-2-pyridinyl)methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide is C/N=C(\NCCCOCC1CCOCC1)NCc1cccc(C)n1.I.
What is the InChIKey of 2-methyl-1-[(6-methyl-2-pyridinyl)methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?
The InChIKey is GHBOHXXWHWILPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O2.HI/c1-15-5-3-6-17(22-15)13-21-18(19-2)20-9-4-10-24-14-16-7-11-23-12-8-16;/h3,5-6,16H,4,7-14H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 2-methyl-1-[(6-methyl-2-pyridinyl)methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?
2-methyl-1-[(6-methyl-2-pyridinyl)methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 462.38 g/mol, XLogP of 2.51, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(6-methyl-2-pyridinyl)methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111642881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).