3-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-1,1,2-trimethylguanidine

C19H31N3O2 — CID 111580985

IUPAC3-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-1,1,2-trimethylguanidine
SMILESC/N=C(/NCC1(c2ccc(OC)c(OC)c2)CCCCC1)N(C)C
InChIInChI=1S/C19H31N3O2/c1-20-18(22(2)3)21-14-19(11-7-6-8-12-19)15-9-10-16(23-4)17(13-15)24-5/h9-10,13H,6-8,11-12,14H2,1-5H3,(H,20,21)
InChIKeyTUWSVXUBYBXRKP-UHFFFAOYSA-N
MW333.48 g/mol
LogP3.04
Rot. Bonds5

About 3-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-1,1,2-trimethylguanidine

3-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-1,1,2-trimethylguanidine (PubChem CID 111580985) has the molecular formula C19H31N3O2 and a molecular weight of 333.48 g/mol. Its IUPAC name is 3-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-1,1,2-trimethylguanidine.

Molecular Properties

Compound Name3-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-1,1,2-trimethylguanidine
PubChem CID111580985
Molecular FormulaC19H31N3O2
Molecular Weight333.48 g/mol
Exact Mass333.24
IUPAC Name3-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-1,1,2-trimethylguanidine
SMILESC/N=C(/NCC1(c2ccc(OC)c(OC)c2)CCCCC1)N(C)C
InChIInChI=1S/C19H31N3O2/c1-20-18(22(2)3)21-14-19(11-7-6-8-12-19)15-9-10-16(23-4)17(13-15)24-5/h9-10,13H,6-8,11-12,14H2,1-5H3,(H,20,21)
InChIKeyTUWSVXUBYBXRKP-UHFFFAOYSA-N
XLogP3.04
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 53.04
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'}

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Related Compounds

1-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 111581016
N'-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl]oxamide
CID 27262045
2-amino-N-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]acetamide;hydrochloride
CID 119325911
N-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]propan-2-amine
CID 62594582
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
4-[[[N-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111580807
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]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111581032
1-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine
CID 111581003
[1-(3,4-dimethoxyphenyl)cyclopentyl]methanol
CID 13128207
4-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methylamino]-4-oxobutanoate
CID 3678737

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-1,1,2-trimethylguanidine?
The IUPAC name of 3-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-1,1,2-trimethylguanidine (CID 111580985) is 3-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-1,1,2-trimethylguanidine.
What is the SMILES notation for 3-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-1,1,2-trimethylguanidine?
The canonical SMILES for 3-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-1,1,2-trimethylguanidine is C/N=C(/NCC1(c2ccc(OC)c(OC)c2)CCCCC1)N(C)C.
What is the InChIKey of 3-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-1,1,2-trimethylguanidine?
The InChIKey is TUWSVXUBYBXRKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O2/c1-20-18(22(2)3)21-14-19(11-7-6-8-12-19)15-9-10-16(23-4)17(13-15)24-5/h9-10,13H,6-8,11-12,14H2,1-5H3,(H,20,21).
What are the key properties of 3-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-1,1,2-trimethylguanidine?
3-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-1,1,2-trimethylguanidine has a molecular weight of 333.48 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-1,1,2-trimethylguanidine is sourced from PubChem (CID 111580985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).