1,1-diethyl-2-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine

C16H27N3O2 — CID 111099400

IUPAC1,1-diethyl-2-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine
SMILESCCN(CC)/C(N)=N/CCCOCc1ccc(OC)cc1
InChIInChI=1S/C16H27N3O2/c1-4-19(5-2)16(17)18-11-6-12-21-13-14-7-9-15(20-3)10-8-14/h7-10H,4-6,11-13H2,1-3H3,(H2,17,18)
InChIKeyZBHCSXZTCAWDOW-UHFFFAOYSA-N
MW293.41 g/mol
LogP2.26
Rot. Bonds9

About 1,1-diethyl-2-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine

1,1-diethyl-2-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine (PubChem CID 111099400) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is 1,1-diethyl-2-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine.

Molecular Properties

Compound Name1,1-diethyl-2-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine
PubChem CID111099400
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Name1,1-diethyl-2-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine
SMILESCCN(CC)/C(N)=N/CCCOCc1ccc(OC)cc1
InChIInChI=1S/C16H27N3O2/c1-4-19(5-2)16(17)18-11-6-12-21-13-14-7-9-15(20-3)10-8-14/h7-10H,4-6,11-13H2,1-3H3,(H2,17,18)
InChIKeyZBHCSXZTCAWDOW-UHFFFAOYSA-N
XLogP2.26
TPSA60.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.26
H-Bond Donors ≤ 51
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-butyl-2-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine;hydroiodide
CID 111099383
1-(2-methoxyethyl)-2-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine;hydroiodide
CID 110935407
1,1-diethyl-2-[3-(4-fluorophenoxy)propyl]guanidine
CID 111088233
1-cyclohexyl-2-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine
CID 111099386
1-cyclohexyl-2-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine;hydroiodide
CID 111099385
N'-[3-[(4-methoxyphenyl)methoxy]propyl]-4-methylpiperidine-1-carboximidamide;hydroiodide
CID 110935415
1,1-diethyl-2-[3-(4-methoxyphenyl)butyl]guanidine
CID 111818422
1-(3,4-dimethoxyphenyl)-2-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine;hydroiodide
CID 111099417
N'-hydroxy-5-[(4-methoxyphenyl)methoxy]pentanimidamide
CID 54965654
1-methoxy-4-(octoxymethyl)benzene
CID 11288168
1-cyclopropyl-3-ethyl-2-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine;hydroiodide
CID 110989094
tert-butyl 4-[N'-[3-[(4-methoxyphenyl)methoxy]propyl]carbamimidoyl]piperazine-1-carboxylate
CID 111099434

Frequently Asked Questions

What is the IUPAC name of 1,1-diethyl-2-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine?
The IUPAC name of 1,1-diethyl-2-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine (CID 111099400) is 1,1-diethyl-2-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine.
What is the SMILES notation for 1,1-diethyl-2-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine?
The canonical SMILES for 1,1-diethyl-2-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine is CCN(CC)/C(N)=N/CCCOCc1ccc(OC)cc1.
What is the InChIKey of 1,1-diethyl-2-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine?
The InChIKey is ZBHCSXZTCAWDOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2/c1-4-19(5-2)16(17)18-11-6-12-21-13-14-7-9-15(20-3)10-8-14/h7-10H,4-6,11-13H2,1-3H3,(H2,17,18).
What are the key properties of 1,1-diethyl-2-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine?
1,1-diethyl-2-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine has a molecular weight of 293.41 g/mol, XLogP of 2.26, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethyl-2-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine is sourced from PubChem (CID 111099400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).