1-[2-(cyclohexen-1-yl)ethyl]-3-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine

C21H33N3O3 — CID 111208921

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-3-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine
SMILESCCOc1c(OC)cc(CN/C(=N/C)NCCC2=CCCCC2)cc1OC
InChIInChI=1S/C21H33N3O3/c1-5-27-20-18(25-3)13-17(14-19(20)26-4)15-24-21(22-2)23-12-11-16-9-7-6-8-10-16/h9,13-14H,5-8,10-12,15H2,1-4H3,(H2,22,23,24)
InChIKeyWVXHWOBPEOSDQH-UHFFFAOYSA-N
MW375.51 g/mol
LogP3.66
Rot. Bonds9

About 1-[2-(cyclohexen-1-yl)ethyl]-3-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine

1-[2-(cyclohexen-1-yl)ethyl]-3-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine (PubChem CID 111208921) has the molecular formula C21H33N3O3 and a molecular weight of 375.51 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-3-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-3-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine
PubChem CID111208921
Molecular FormulaC21H33N3O3
Molecular Weight375.51 g/mol
Exact Mass375.25
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-3-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine
SMILESCCOc1c(OC)cc(CN/C(=N/C)NCCC2=CCCCC2)cc1OC
InChIInChI=1S/C21H33N3O3/c1-5-27-20-18(25-3)13-17(14-19(20)26-4)15-24-21(22-2)23-12-11-16-9-7-6-8-10-16/h9,13-14H,5-8,10-12,15H2,1-4H3,(H2,22,23,24)
InChIKeyWVXHWOBPEOSDQH-UHFFFAOYSA-N
XLogP3.66
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 53.66
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[2-(cyclohexen-1-yl)ethyl]-3-[(2-methoxy-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111209549
1-[2-(cyclohexen-1-yl)ethyl]-3-[[4-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111209587
1-[2-(cyclohexen-1-yl)ethyl]-3-[(2,3-dimethoxyphenyl)methyl]-2-methylguanidine
CID 111208865
1-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111244417
1-[2-(cyclohexen-1-yl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110941011
2-(cyclohexen-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]ethanamine
CID 18778647
1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111136029
1-[2-(cyclohexen-1-yl)ethyl]-3-[(2-ethoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111208880
1-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111531720
1-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111933529
1-[(6-chloro-3-pyridinyl)methyl]-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111208840
N-[2-(cyclohexen-1-yl)ethyl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 27666325

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine (CID 111208921) is 1-[2-(cyclohexen-1-yl)ethyl]-3-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-3-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-3-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine is CCOc1c(OC)cc(CN/C(=N/C)NCCC2=CCCCC2)cc1OC.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-3-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine?
The InChIKey is WVXHWOBPEOSDQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O3/c1-5-27-20-18(25-3)13-17(14-19(20)26-4)15-24-21(22-2)23-12-11-16-9-7-6-8-10-16/h9,13-14H,5-8,10-12,15H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-3-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine?
1-[2-(cyclohexen-1-yl)ethyl]-3-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine has a molecular weight of 375.51 g/mol, XLogP of 3.66, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexen-1-yl)ethyl]-3-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111208921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).