1-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-3-(5-methoxypentyl)-2-methylguanidine;hydroiodide

C23H40IN3O3 — CID 111580972

IUPAC1-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-3-(5-methoxypentyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCCCOC)NCC1(c2ccc(OC)c(OC)c2)CCCCC1.I
InChIInChI=1S/C23H39N3O3.HI/c1-24-22(25-15-9-6-10-16-27-2)26-18-23(13-7-5-8-14-23)19-11-12-20(28-3)21(17-19)29-4;/h11-12,17H,5-10,13-16,18H2,1-4H3,(H2,24,25,26);1H
InChIKeyOOSGTHVCZACAID-UHFFFAOYSA-N
MW533.50 g/mol
LogP4.51
Rot. Bonds11

About 1-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-3-(5-methoxypentyl)-2-methylguanidine;hydroiodide

1-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-3-(5-methoxypentyl)-2-methylguanidine;hydroiodide (PubChem CID 111580972) has the molecular formula C23H40IN3O3 and a molecular weight of 533.50 g/mol. Its IUPAC name is 1-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-3-(5-methoxypentyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-3-(5-methoxypentyl)-2-methylguanidine;hydroiodide
PubChem CID111580972
Molecular FormulaC23H40IN3O3
Molecular Weight533.50 g/mol
Exact Mass533.21
IUPAC Name1-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-3-(5-methoxypentyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCCCOC)NCC1(c2ccc(OC)c(OC)c2)CCCCC1.I
InChIInChI=1S/C23H39N3O3.HI/c1-24-22(25-15-9-6-10-16-27-2)26-18-23(13-7-5-8-14-23)19-11-12-20(28-3)21(17-19)29-4;/h11-12,17H,5-10,13-16,18H2,1-4H3,(H2,24,25,26);1H
InChIKeyOOSGTHVCZACAID-UHFFFAOYSA-N
XLogP4.51
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.50
LogP ≤ 54.51
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

1-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 111581016
N-[2-[[N-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111580840
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-(5-methoxypentyl)-2-methylguanidine;hydroiodide
CID 111640177
1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110976188
1-[3-(2-methoxyethoxy)propyl]-3-[[1-(4-methoxyphenyl)cyclohexyl]methyl]-2-methylguanidine;hydroiodide
CID 111405924
methyl 3-[[N-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate
CID 111580877
1-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111581032
4-[[[N-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111580807
1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine
CID 111852754
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 111640277
1-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110976132
3-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-1,1,2-trimethylguanidine
CID 111580985

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-3-(5-methoxypentyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-3-(5-methoxypentyl)-2-methylguanidine;hydroiodide (CID 111580972) is 1-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-3-(5-methoxypentyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-3-(5-methoxypentyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-3-(5-methoxypentyl)-2-methylguanidine;hydroiodide is C/N=C(\NCCCCCOC)NCC1(c2ccc(OC)c(OC)c2)CCCCC1.I.
What is the InChIKey of 1-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-3-(5-methoxypentyl)-2-methylguanidine;hydroiodide?
The InChIKey is OOSGTHVCZACAID-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N3O3.HI/c1-24-22(25-15-9-6-10-16-27-2)26-18-23(13-7-5-8-14-23)19-11-12-20(28-3)21(17-19)29-4;/h11-12,17H,5-10,13-16,18H2,1-4H3,(H2,24,25,26);1H.
What are the key properties of 1-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-3-(5-methoxypentyl)-2-methylguanidine;hydroiodide?
1-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-3-(5-methoxypentyl)-2-methylguanidine;hydroiodide has a molecular weight of 533.50 g/mol, XLogP of 4.51, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-3-(5-methoxypentyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111580972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).