1-[2-(4-ethylphenyl)ethyl]-3-(3-methoxypropyl)-2-methylguanidine

C16H27N3O — CID 111548085

IUPAC1-[2-(4-ethylphenyl)ethyl]-3-(3-methoxypropyl)-2-methylguanidine
SMILESCCc1ccc(CCN/C(=N/C)NCCCOC)cc1
InChIInChI=1S/C16H27N3O/c1-4-14-6-8-15(9-7-14)10-12-19-16(17-2)18-11-5-13-20-3/h6-9H,4-5,10-13H2,1-3H3,(H2,17,18,19)
InChIKeyCRWRANFWZPIGEF-UHFFFAOYSA-N
MW277.41 g/mol
LogP1.99
Rot. Bonds8

About 1-[2-(4-ethylphenyl)ethyl]-3-(3-methoxypropyl)-2-methylguanidine

1-[2-(4-ethylphenyl)ethyl]-3-(3-methoxypropyl)-2-methylguanidine (PubChem CID 111548085) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is 1-[2-(4-ethylphenyl)ethyl]-3-(3-methoxypropyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(4-ethylphenyl)ethyl]-3-(3-methoxypropyl)-2-methylguanidine
PubChem CID111548085
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name1-[2-(4-ethylphenyl)ethyl]-3-(3-methoxypropyl)-2-methylguanidine
SMILESCCc1ccc(CCN/C(=N/C)NCCCOC)cc1
InChIInChI=1S/C16H27N3O/c1-4-14-6-8-15(9-7-14)10-12-19-16(17-2)18-11-5-13-20-3/h6-9H,4-5,10-13H2,1-3H3,(H2,17,18,19)
InChIKeyCRWRANFWZPIGEF-UHFFFAOYSA-N
XLogP1.99
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[2-(4-ethylphenyl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 111544887
1-[3-[4-(dimethylamino)phenyl]propyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110976119
methyl 4-[2-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]benzoate
CID 110942174
methyl 4-[2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]benzoate;hydroiodide
CID 111223560
1-(3-methoxypropyl)-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 110975071
1-[2-[4-(dimethylamino)phenyl]ethyl]-3-(3-ethoxypropyl)-2-methylguanidine
CID 111224923
1-[2-(3,4-diethoxyphenyl)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111246527
1-(2-methoxyethyl)-2-methyl-3-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine
CID 110939144
methyl 4-[2-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzoate;hydroiodide
CID 111650355
1-(3-methoxypropyl)-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 110975668
1-[2-(4-butoxyphenyl)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111224474
1-[3-[2-methoxyethyl(methyl)amino]propyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111170160

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-ethylphenyl)ethyl]-3-(3-methoxypropyl)-2-methylguanidine?
The IUPAC name of 1-[2-(4-ethylphenyl)ethyl]-3-(3-methoxypropyl)-2-methylguanidine (CID 111548085) is 1-[2-(4-ethylphenyl)ethyl]-3-(3-methoxypropyl)-2-methylguanidine.
What is the SMILES notation for 1-[2-(4-ethylphenyl)ethyl]-3-(3-methoxypropyl)-2-methylguanidine?
The canonical SMILES for 1-[2-(4-ethylphenyl)ethyl]-3-(3-methoxypropyl)-2-methylguanidine is CCc1ccc(CCN/C(=N/C)NCCCOC)cc1.
What is the InChIKey of 1-[2-(4-ethylphenyl)ethyl]-3-(3-methoxypropyl)-2-methylguanidine?
The InChIKey is CRWRANFWZPIGEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-4-14-6-8-15(9-7-14)10-12-19-16(17-2)18-11-5-13-20-3/h6-9H,4-5,10-13H2,1-3H3,(H2,17,18,19).
What are the key properties of 1-[2-(4-ethylphenyl)ethyl]-3-(3-methoxypropyl)-2-methylguanidine?
1-[2-(4-ethylphenyl)ethyl]-3-(3-methoxypropyl)-2-methylguanidine has a molecular weight of 277.41 g/mol, XLogP of 1.99, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-ethylphenyl)ethyl]-3-(3-methoxypropyl)-2-methylguanidine is sourced from PubChem (CID 111548085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).