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

C21H37IN4O2 — CID 111644531

IUPAC2-methyl-1-[2-(N-methylanilino)propyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCC1CCOCC1)NCC(C)N(C)c1ccccc1.I
InChIInChI=1S/C21H36N4O2.HI/c1-18(25(3)20-8-5-4-6-9-20)16-24-21(22-2)23-12-7-13-27-17-19-10-14-26-15-11-19;/h4-6,8-9,18-19H,7,10-17H2,1-3H3,(H2,22,23,24);1H
InChIKeyCVTBZJVYRVJRMC-UHFFFAOYSA-N
MW504.46 g/mol
LogP3.13
Rot. Bonds10

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

2-methyl-1-[2-(N-methylanilino)propyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 111644531) has the molecular formula C21H37IN4O2 and a molecular weight of 504.46 g/mol. Its IUPAC name is 2-methyl-1-[2-(N-methylanilino)propyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-(N-methylanilino)propyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
PubChem CID111644531
Molecular FormulaC21H37IN4O2
Molecular Weight504.46 g/mol
Exact Mass504.20
IUPAC Name2-methyl-1-[2-(N-methylanilino)propyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCC1CCOCC1)NCC(C)N(C)c1ccccc1.I
InChIInChI=1S/C21H36N4O2.HI/c1-18(25(3)20-8-5-4-6-9-20)16-24-21(22-2)23-12-7-13-27-17-19-10-14-26-15-11-19;/h4-6,8-9,18-19H,7,10-17H2,1-3H3,(H2,22,23,24);1H
InChIKeyCVTBZJVYRVJRMC-UHFFFAOYSA-N
XLogP3.13
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.46
LogP ≤ 53.13
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-[3-(oxan-4-ylmethoxy)propyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111644451
1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642382
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-(2-phenoxyethyl)guanidine
CID 111644452
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-(5-phenylpentyl)guanidine;hydroiodide
CID 111642363
1-[[3-(dimethylamino)phenyl]methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111642753
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111987520
1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-[2-(N-methylanilino)propyl]guanidine
CID 111693852
1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111642845
1-[3-(dimethylamino)propyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643659
1-(2-methoxyethyl)-2-methyl-3-[2-(N-methylanilino)propyl]guanidine;hydroiodide
CID 110939715
1-[3-(benzenesulfonyl)propyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643711
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111643343

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(N-methylanilino)propyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-(N-methylanilino)propyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide (CID 111644531) is 2-methyl-1-[2-(N-methylanilino)propyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-(N-methylanilino)propyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-(N-methylanilino)propyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide is C/N=C(\NCCCOCC1CCOCC1)NCC(C)N(C)c1ccccc1.I.
What is the InChIKey of 2-methyl-1-[2-(N-methylanilino)propyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?
The InChIKey is CVTBZJVYRVJRMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O2.HI/c1-18(25(3)20-8-5-4-6-9-20)16-24-21(22-2)23-12-7-13-27-17-19-10-14-26-15-11-19;/h4-6,8-9,18-19H,7,10-17H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 2-methyl-1-[2-(N-methylanilino)propyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?
2-methyl-1-[2-(N-methylanilino)propyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 504.46 g/mol, XLogP of 3.13, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(N-methylanilino)propyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111644531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).