2-(3-butoxypropyl)-1-ethyl-3-(1-methoxypropan-2-yl)guanidine

C14H31N3O2 — CID 111235657

IUPAC2-(3-butoxypropyl)-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
SMILESCCCCOCCC/N=C(\NCC)NC(C)COC
InChIInChI=1S/C14H31N3O2/c1-5-7-10-19-11-8-9-16-14(15-6-2)17-13(3)12-18-4/h13H,5-12H2,1-4H3,(H2,15,16,17)
InChIKeyPTAJXLCYSJUCMP-UHFFFAOYSA-N
MW273.42 g/mol
LogP1.78
Rot. Bonds11

About 2-(3-butoxypropyl)-1-ethyl-3-(1-methoxypropan-2-yl)guanidine

2-(3-butoxypropyl)-1-ethyl-3-(1-methoxypropan-2-yl)guanidine (PubChem CID 111235657) has the molecular formula C14H31N3O2 and a molecular weight of 273.42 g/mol. Its IUPAC name is 2-(3-butoxypropyl)-1-ethyl-3-(1-methoxypropan-2-yl)guanidine.

Molecular Properties

Compound Name2-(3-butoxypropyl)-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
PubChem CID111235657
Molecular FormulaC14H31N3O2
Molecular Weight273.42 g/mol
Exact Mass273.24
IUPAC Name2-(3-butoxypropyl)-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
SMILESCCCCOCCC/N=C(\NCC)NC(C)COC
InChIInChI=1S/C14H31N3O2/c1-5-7-10-19-11-8-9-16-14(15-6-2)17-13(3)12-18-4/h13H,5-12H2,1-4H3,(H2,15,16,17)
InChIKeyPTAJXLCYSJUCMP-UHFFFAOYSA-N
XLogP1.78
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 51.78
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

2-(2-butoxyethyl)-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111238012
1-ethyl-3-(1-methoxypropan-2-yl)-2-pentylguanidine;hydroiodide
CID 111235092
1-ethyl-3-(1-methoxypropan-2-yl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111235880
1-ethyl-3-heptan-2-yl-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111195091
1-ethyl-3-(1-methoxypropan-2-yl)-2-[2-(2-methylpropoxy)ethyl]guanidine
CID 111235595
1-butan-2-yl-3-ethyl-2-[3-(2-methylpropoxy)propyl]guanidine
CID 110945780
methyl 5-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]pentanoate
CID 111234359
1-butan-2-yl-3-ethyl-2-(3-methoxypropyl)guanidine;hydroiodide
CID 110944617
1-ethyl-3-heptan-2-yl-2-[2-(2-methoxyethoxy)ethyl]guanidine;hydroiodide
CID 111195085
1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(1-methoxypropan-2-yl)guanidine
CID 111236219
1-amino-2-butyl-3-(1-methoxypropan-2-yl)guanidine
CID 104882948
1-ethyl-2-[2-[ethyl(methyl)amino]ethyl]-3-(1-methoxypropan-2-yl)guanidine
CID 111237729

Frequently Asked Questions

What is the IUPAC name of 2-(3-butoxypropyl)-1-ethyl-3-(1-methoxypropan-2-yl)guanidine?
The IUPAC name of 2-(3-butoxypropyl)-1-ethyl-3-(1-methoxypropan-2-yl)guanidine (CID 111235657) is 2-(3-butoxypropyl)-1-ethyl-3-(1-methoxypropan-2-yl)guanidine.
What is the SMILES notation for 2-(3-butoxypropyl)-1-ethyl-3-(1-methoxypropan-2-yl)guanidine?
The canonical SMILES for 2-(3-butoxypropyl)-1-ethyl-3-(1-methoxypropan-2-yl)guanidine is CCCCOCCC/N=C(\NCC)NC(C)COC.
What is the InChIKey of 2-(3-butoxypropyl)-1-ethyl-3-(1-methoxypropan-2-yl)guanidine?
The InChIKey is PTAJXLCYSJUCMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31N3O2/c1-5-7-10-19-11-8-9-16-14(15-6-2)17-13(3)12-18-4/h13H,5-12H2,1-4H3,(H2,15,16,17).
What are the key properties of 2-(3-butoxypropyl)-1-ethyl-3-(1-methoxypropan-2-yl)guanidine?
2-(3-butoxypropyl)-1-ethyl-3-(1-methoxypropan-2-yl)guanidine has a molecular weight of 273.42 g/mol, XLogP of 1.78, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butoxypropyl)-1-ethyl-3-(1-methoxypropan-2-yl)guanidine is sourced from PubChem (CID 111235657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).