1-(3-cyclohexyloxypropyl)-3-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methylguanidine

C21H35N3O3 — CID 111787033

IUPAC1-(3-cyclohexyloxypropyl)-3-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methylguanidine
SMILESCCOc1cc(CN/C(=N/C)NCCCOC2CCCCC2)ccc1OC
InChIInChI=1S/C21H35N3O3/c1-4-26-20-15-17(11-12-19(20)25-3)16-24-21(22-2)23-13-8-14-27-18-9-6-5-7-10-18/h11-12,15,18H,4-10,13-14,16H2,1-3H3,(H2,22,23,24)
InChIKeyQSFBHMZLIKUSIK-UHFFFAOYSA-N
MW377.53 g/mol
LogP3.50
Rot. Bonds10

About 1-(3-cyclohexyloxypropyl)-3-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methylguanidine

1-(3-cyclohexyloxypropyl)-3-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methylguanidine (PubChem CID 111787033) has the molecular formula C21H35N3O3 and a molecular weight of 377.53 g/mol. Its IUPAC name is 1-(3-cyclohexyloxypropyl)-3-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(3-cyclohexyloxypropyl)-3-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methylguanidine
PubChem CID111787033
Molecular FormulaC21H35N3O3
Molecular Weight377.53 g/mol
Exact Mass377.27
IUPAC Name1-(3-cyclohexyloxypropyl)-3-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methylguanidine
SMILESCCOc1cc(CN/C(=N/C)NCCCOC2CCCCC2)ccc1OC
InChIInChI=1S/C21H35N3O3/c1-4-26-20-15-17(11-12-19(20)25-3)16-24-21(22-2)23-13-8-14-27-18-9-6-5-7-10-18/h11-12,15,18H,4-10,13-14,16H2,1-3H3,(H2,22,23,24)
InChIKeyQSFBHMZLIKUSIK-UHFFFAOYSA-N
XLogP3.50
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 53.50
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'}

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Related Compounds

1-(3-cyclohexyloxypropyl)-3-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methylguanidine
CID 111396917
1-(3-cyclohexyloxypropyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111215012
methyl 5-[[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate
CID 111397081
1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111787315
1-butyl-3-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methylguanidine
CID 111152158
1-(3-cyclohexyloxypropyl)-2-methyl-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine
CID 111398145
1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-hexyl-2-methylguanidine;hydroiodide
CID 111162090
1-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111779944
1-(3-cyclohexyloxypropyl)-3-[[4-(dimethylamino)phenyl]methyl]-2-methylguanidine
CID 111398241
1-(3-cyclohexyloxypropyl)-3-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-2-methylguanidine
CID 111768355
1-(3-cyclohexyloxypropyl)-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111394100
3-[[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111398307

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclohexyloxypropyl)-3-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-(3-cyclohexyloxypropyl)-3-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methylguanidine (CID 111787033) is 1-(3-cyclohexyloxypropyl)-3-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-(3-cyclohexyloxypropyl)-3-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-(3-cyclohexyloxypropyl)-3-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methylguanidine is CCOc1cc(CN/C(=N/C)NCCCOC2CCCCC2)ccc1OC.
What is the InChIKey of 1-(3-cyclohexyloxypropyl)-3-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methylguanidine?
The InChIKey is QSFBHMZLIKUSIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O3/c1-4-26-20-15-17(11-12-19(20)25-3)16-24-21(22-2)23-13-8-14-27-18-9-6-5-7-10-18/h11-12,15,18H,4-10,13-14,16H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-(3-cyclohexyloxypropyl)-3-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methylguanidine?
1-(3-cyclohexyloxypropyl)-3-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methylguanidine has a molecular weight of 377.53 g/mol, XLogP of 3.50, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclohexyloxypropyl)-3-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111787033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).