1-butyl-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide

C21H37IN4O — CID 111160476

IUPAC1-butyl-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
SMILESCCCCN(C)/C(=N\C)NCC1CCN(Cc2ccc(OC)cc2)CC1.I
InChIInChI=1S/C21H36N4O.HI/c1-5-6-13-24(3)21(22-2)23-16-18-11-14-25(15-12-18)17-19-7-9-20(26-4)10-8-19;/h7-10,18H,5-6,11-17H2,1-4H3,(H,22,23);1H
InChIKeyXPSQZLHHTYOMFI-UHFFFAOYSA-N
MW488.46 g/mol
LogP3.83
Rot. Bonds8

About 1-butyl-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide

1-butyl-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide (PubChem CID 111160476) has the molecular formula C21H37IN4O and a molecular weight of 488.46 g/mol. Its IUPAC name is 1-butyl-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
PubChem CID111160476
Molecular FormulaC21H37IN4O
Molecular Weight488.46 g/mol
Exact Mass488.20
IUPAC Name1-butyl-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
SMILESCCCCN(C)/C(=N\C)NCC1CCN(Cc2ccc(OC)cc2)CC1.I
InChIInChI=1S/C21H36N4O.HI/c1-5-6-13-24(3)21(22-2)23-16-18-11-14-25(15-12-18)17-19-7-9-20(26-4)10-8-19;/h7-10,18H,5-6,11-17H2,1-4H3,(H,22,23);1H
InChIKeyXPSQZLHHTYOMFI-UHFFFAOYSA-N
XLogP3.83
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.46
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-butyl-1,2-dimethyl-3-[(1-propylpiperidin-4-yl)methyl]guanidine
CID 111160485
1-butyl-1,2-dimethyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
CID 111159195
1-tert-butyl-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 110964868
1-[2-(4-methoxyphenyl)ethyl]-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111171444
1-tert-butyl-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine
CID 110964869
1-(4-ethoxybutyl)-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111945438
1-butyl-1,2-dimethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111158202
1-butyl-3-[2-(4-methoxyphenoxy)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 111158390
3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111272143
1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111274930
1-[[[N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111570846
1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 111962715

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide?
The IUPAC name of 1-butyl-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide (CID 111160476) is 1-butyl-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide.
What is the SMILES notation for 1-butyl-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide?
The canonical SMILES for 1-butyl-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide is CCCCN(C)/C(=N\C)NCC1CCN(Cc2ccc(OC)cc2)CC1.I.
What is the InChIKey of 1-butyl-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide?
The InChIKey is XPSQZLHHTYOMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O.HI/c1-5-6-13-24(3)21(22-2)23-16-18-11-14-25(15-12-18)17-19-7-9-20(26-4)10-8-19;/h7-10,18H,5-6,11-17H2,1-4H3,(H,22,23);1H.
What are the key properties of 1-butyl-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide?
1-butyl-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide has a molecular weight of 488.46 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide is sourced from PubChem (CID 111160476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).