1-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine

C23H38N4O2 — CID 111581003

IUPAC1-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine
SMILESC/N=C(\NCC1CCN(C)C1)NCC1(c2ccc(OC)c(OC)c2)CCCCC1
InChIInChI=1S/C23H38N4O2/c1-24-22(25-15-18-10-13-27(2)16-18)26-17-23(11-6-5-7-12-23)19-8-9-20(28-3)21(14-19)29-4/h8-9,14,18H,5-7,10-13,15-17H2,1-4H3,(H2,24,25,26)
InChIKeyPIAAOUFZMGZGCC-UHFFFAOYSA-N
MW402.58 g/mol
LogP3.02
Rot. Bonds7

About 1-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine

1-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine (PubChem CID 111581003) has the molecular formula C23H38N4O2 and a molecular weight of 402.58 g/mol. Its IUPAC name is 1-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine
PubChem CID111581003
Molecular FormulaC23H38N4O2
Molecular Weight402.58 g/mol
Exact Mass402.30
IUPAC Name1-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine
SMILESC/N=C(\NCC1CCN(C)C1)NCC1(c2ccc(OC)c(OC)c2)CCCCC1
InChIInChI=1S/C23H38N4O2/c1-24-22(25-15-18-10-13-27(2)16-18)26-17-23(11-6-5-7-12-23)19-8-9-20(28-3)21(14-19)29-4/h8-9,14,18H,5-7,10-13,15-17H2,1-4H3,(H2,24,25,26)
InChIKeyPIAAOUFZMGZGCC-UHFFFAOYSA-N
XLogP3.02
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.58
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[N-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111580840
1-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 111581016
4-[[[N-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111580807
1-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-3-(5-methoxypentyl)-2-methylguanidine;hydroiodide
CID 111580972
methyl 3-[[N-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate
CID 111580877
1-[[1-(3-bromophenyl)cyclopropyl]methyl]-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine
CID 111572463
2-methyl-1-[(1-methylpiperidin-4-yl)methyl]-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111856173
3-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-1,1,2-trimethylguanidine
CID 111580985
1-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111855682
1-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111581032
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine
CID 111852598
1-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111580939

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine?
The IUPAC name of 1-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine (CID 111581003) is 1-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine.
What is the SMILES notation for 1-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine?
The canonical SMILES for 1-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine is C/N=C(\NCC1CCN(C)C1)NCC1(c2ccc(OC)c(OC)c2)CCCCC1.
What is the InChIKey of 1-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine?
The InChIKey is PIAAOUFZMGZGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O2/c1-24-22(25-15-18-10-13-27(2)16-18)26-17-23(11-6-5-7-12-23)19-8-9-20(28-3)21(14-19)29-4/h8-9,14,18H,5-7,10-13,15-17H2,1-4H3,(H2,24,25,26).
What are the key properties of 1-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine?
1-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine has a molecular weight of 402.58 g/mol, XLogP of 3.02, 7 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]-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine is sourced from PubChem (CID 111581003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).