1-(3-methoxypropyl)-2-methyl-3-(2-phenoxybutyl)guanidine

C16H27N3O2 — CID 111560733

IUPAC1-(3-methoxypropyl)-2-methyl-3-(2-phenoxybutyl)guanidine
SMILESCCC(CN/C(=N/C)NCCCOC)Oc1ccccc1
InChIInChI=1S/C16H27N3O2/c1-4-14(21-15-9-6-5-7-10-15)13-19-16(17-2)18-11-8-12-20-3/h5-7,9-10,14H,4,8,11-13H2,1-3H3,(H2,17,18,19)
InChIKeyDLNWPQYPHGFHOZ-UHFFFAOYSA-N
MW293.41 g/mol
LogP2.05
Rot. Bonds9

About 1-(3-methoxypropyl)-2-methyl-3-(2-phenoxybutyl)guanidine

1-(3-methoxypropyl)-2-methyl-3-(2-phenoxybutyl)guanidine (PubChem CID 111560733) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-2-methyl-3-(2-phenoxybutyl)guanidine.

Molecular Properties

Compound Name1-(3-methoxypropyl)-2-methyl-3-(2-phenoxybutyl)guanidine
PubChem CID111560733
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Name1-(3-methoxypropyl)-2-methyl-3-(2-phenoxybutyl)guanidine
SMILESCCC(CN/C(=N/C)NCCCOC)Oc1ccccc1
InChIInChI=1S/C16H27N3O2/c1-4-14(21-15-9-6-5-7-10-15)13-19-16(17-2)18-11-8-12-20-3/h5-7,9-10,14H,4,8,11-13H2,1-3H3,(H2,17,18,19)
InChIKeyDLNWPQYPHGFHOZ-UHFFFAOYSA-N
XLogP2.05
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(3-fluorophenoxy)butyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 109475875
1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-(2-phenoxybutyl)guanidine;hydroiodide
CID 111560726
1-(3-methoxypropyl)-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
CID 110976301
1-(3,3-diphenylpropyl)-3-(3-methoxypropyl)-2-methylguanidine
CID 110975059
1-[2-(3-fluorophenoxy)butyl]-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 109475864
2-methyl-1-pentyl-3-(2-phenoxypropyl)guanidine
CID 111787907
1-[2-(4-fluorophenoxy)propyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 111494395
1-[2-(2-methoxyphenoxy)propyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 111494446
2-methyl-1-(2-phenoxybutyl)-3-(thiophen-3-ylmethyl)guanidine
CID 111560698
1-(3-methoxypropyl)-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine;hydroiodide
CID 110973602
1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
CID 109475797
1-(3-methoxypropyl)-2-methyl-3-(2-methylpropyl)guanidine
CID 110975003

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypropyl)-2-methyl-3-(2-phenoxybutyl)guanidine?
The IUPAC name of 1-(3-methoxypropyl)-2-methyl-3-(2-phenoxybutyl)guanidine (CID 111560733) is 1-(3-methoxypropyl)-2-methyl-3-(2-phenoxybutyl)guanidine.
What is the SMILES notation for 1-(3-methoxypropyl)-2-methyl-3-(2-phenoxybutyl)guanidine?
The canonical SMILES for 1-(3-methoxypropyl)-2-methyl-3-(2-phenoxybutyl)guanidine is CCC(CN/C(=N/C)NCCCOC)Oc1ccccc1.
What is the InChIKey of 1-(3-methoxypropyl)-2-methyl-3-(2-phenoxybutyl)guanidine?
The InChIKey is DLNWPQYPHGFHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2/c1-4-14(21-15-9-6-5-7-10-15)13-19-16(17-2)18-11-8-12-20-3/h5-7,9-10,14H,4,8,11-13H2,1-3H3,(H2,17,18,19).
What are the key properties of 1-(3-methoxypropyl)-2-methyl-3-(2-phenoxybutyl)guanidine?
1-(3-methoxypropyl)-2-methyl-3-(2-phenoxybutyl)guanidine has a molecular weight of 293.41 g/mol, XLogP of 2.05, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropyl)-2-methyl-3-(2-phenoxybutyl)guanidine is sourced from PubChem (CID 111560733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).