1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(4-methylpentyl)guanidine

C17H29N3O — CID 111340453

IUPAC1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(4-methylpentyl)guanidine
SMILESC/N=C(\NCCCC(C)C)NCCc1ccccc1OC
InChIInChI=1S/C17H29N3O/c1-14(2)8-7-12-19-17(18-3)20-13-11-15-9-5-6-10-16(15)21-4/h5-6,9-10,14H,7-8,11-13H2,1-4H3,(H2,18,19,20)
InChIKeyXKBOVDCUDFXZOS-UHFFFAOYSA-N
MW291.44 g/mol
LogP2.84
Rot. Bonds8

About 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(4-methylpentyl)guanidine

1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(4-methylpentyl)guanidine (PubChem CID 111340453) has the molecular formula C17H29N3O and a molecular weight of 291.44 g/mol. Its IUPAC name is 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(4-methylpentyl)guanidine.

Molecular Properties

Compound Name1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(4-methylpentyl)guanidine
PubChem CID111340453
Molecular FormulaC17H29N3O
Molecular Weight291.44 g/mol
Exact Mass291.23
IUPAC Name1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(4-methylpentyl)guanidine
SMILESC/N=C(\NCCCC(C)C)NCCc1ccccc1OC
InChIInChI=1S/C17H29N3O/c1-14(2)8-7-12-19-17(18-3)20-13-11-15-9-5-6-10-16(15)21-4/h5-6,9-10,14H,7-8,11-13H2,1-4H3,(H2,18,19,20)
InChIKeyXKBOVDCUDFXZOS-UHFFFAOYSA-N
XLogP2.84
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 52.84
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-(2-methoxyphenyl)ethyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 110978581
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(3-propan-2-yloxypropyl)guanidine
CID 111246813
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[2-(2-methylpropoxy)ethyl]guanidine
CID 111339877
1-(2-methoxyethyl)-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 110941548
1-[2-(2-fluorophenyl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111340223
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134970
N-[3-[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide
CID 111340707
1-[2-[butan-2-yl(methyl)amino]ethyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111340175
N-[3-[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111340706
tert-butyl N-[3-[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111338669
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111340829
1-(3-cyclopentyloxypropyl)-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111340712

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(4-methylpentyl)guanidine?
The IUPAC name of 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(4-methylpentyl)guanidine (CID 111340453) is 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(4-methylpentyl)guanidine.
What is the SMILES notation for 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(4-methylpentyl)guanidine?
The canonical SMILES for 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(4-methylpentyl)guanidine is C/N=C(\NCCCC(C)C)NCCc1ccccc1OC.
What is the InChIKey of 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(4-methylpentyl)guanidine?
The InChIKey is XKBOVDCUDFXZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O/c1-14(2)8-7-12-19-17(18-3)20-13-11-15-9-5-6-10-16(15)21-4/h5-6,9-10,14H,7-8,11-13H2,1-4H3,(H2,18,19,20).
What are the key properties of 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(4-methylpentyl)guanidine?
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(4-methylpentyl)guanidine has a molecular weight of 291.44 g/mol, XLogP of 2.84, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(4-methylpentyl)guanidine is sourced from PubChem (CID 111340453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).