1-(3-ethoxypropyl)-2-[[2-(2-methylpropoxy)phenyl]methyl]guanidine

C17H29N3O2 — CID 111074541

IUPAC1-(3-ethoxypropyl)-2-[[2-(2-methylpropoxy)phenyl]methyl]guanidine
SMILESCCOCCCN/C(N)=N/Cc1ccccc1OCC(C)C
InChIInChI=1S/C17H29N3O2/c1-4-21-11-7-10-19-17(18)20-12-15-8-5-6-9-16(15)22-13-14(2)3/h5-6,8-9,14H,4,7,10-13H2,1-3H3,(H3,18,19,20)
InChIKeyXAVZPIAYWBNCQI-UHFFFAOYSA-N
MW307.44 g/mol
LogP2.55
Rot. Bonds10

About 1-(3-ethoxypropyl)-2-[[2-(2-methylpropoxy)phenyl]methyl]guanidine

1-(3-ethoxypropyl)-2-[[2-(2-methylpropoxy)phenyl]methyl]guanidine (PubChem CID 111074541) has the molecular formula C17H29N3O2 and a molecular weight of 307.44 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-2-[[2-(2-methylpropoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-2-[[2-(2-methylpropoxy)phenyl]methyl]guanidine
PubChem CID111074541
Molecular FormulaC17H29N3O2
Molecular Weight307.44 g/mol
Exact Mass307.23
IUPAC Name1-(3-ethoxypropyl)-2-[[2-(2-methylpropoxy)phenyl]methyl]guanidine
SMILESCCOCCCN/C(N)=N/Cc1ccccc1OCC(C)C
InChIInChI=1S/C17H29N3O2/c1-4-21-11-7-10-19-17(18)20-12-15-8-5-6-9-16(15)22-13-14(2)3/h5-6,8-9,14H,4,7,10-13H2,1-3H3,(H3,18,19,20)
InChIKeyXAVZPIAYWBNCQI-UHFFFAOYSA-N
XLogP2.55
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 52.55
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-(3-ethoxypropyl)-2-[[2-(3-methylbutoxy)phenyl]methyl]guanidine
CID 111090247
1-(3-ethoxypropyl)-3-ethyl-2-[[2-(2-methylpropoxy)phenyl]methyl]guanidine
CID 111222715
2-[[2-(difluoromethoxy)phenyl]methyl]-1-(3-ethoxypropyl)guanidine;hydroiodide
CID 111039887
1-(3-ethoxypropyl)-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine
CID 111077313
1-(3-ethoxypropyl)-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine
CID 111084097
2-[[2-(2-methylpropoxy)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111074543
2-[(2-ethoxyphenyl)methyl]-1-(3-ethoxypropyl)-3-ethylguanidine
CID 111222241
2-[[2-(2-methylpropoxy)phenyl]methyl]guanidine
CID 110917976
2-[[2-(2-methylpropoxy)phenyl]methyl]-1-phenylguanidine;hydroiodide
CID 110926580
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111216133
1,3-diethyl-2-[[2-(2-methylpropoxy)phenyl]methyl]guanidine
CID 110926575
1-(4-ethoxybutyl)-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine
CID 111881411

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-2-[[2-(2-methylpropoxy)phenyl]methyl]guanidine?
The IUPAC name of 1-(3-ethoxypropyl)-2-[[2-(2-methylpropoxy)phenyl]methyl]guanidine (CID 111074541) is 1-(3-ethoxypropyl)-2-[[2-(2-methylpropoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 1-(3-ethoxypropyl)-2-[[2-(2-methylpropoxy)phenyl]methyl]guanidine?
The canonical SMILES for 1-(3-ethoxypropyl)-2-[[2-(2-methylpropoxy)phenyl]methyl]guanidine is CCOCCCN/C(N)=N/Cc1ccccc1OCC(C)C.
What is the InChIKey of 1-(3-ethoxypropyl)-2-[[2-(2-methylpropoxy)phenyl]methyl]guanidine?
The InChIKey is XAVZPIAYWBNCQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O2/c1-4-21-11-7-10-19-17(18)20-12-15-8-5-6-9-16(15)22-13-14(2)3/h5-6,8-9,14H,4,7,10-13H2,1-3H3,(H3,18,19,20).
What are the key properties of 1-(3-ethoxypropyl)-2-[[2-(2-methylpropoxy)phenyl]methyl]guanidine?
1-(3-ethoxypropyl)-2-[[2-(2-methylpropoxy)phenyl]methyl]guanidine has a molecular weight of 307.44 g/mol, XLogP of 2.55, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-2-[[2-(2-methylpropoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 111074541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).