1-butyl-3-(1-methoxypropan-2-yl)-2-(3-methoxypropyl)guanidine

C13H29N3O2 — CID 56805679

IUPAC1-butyl-3-(1-methoxypropan-2-yl)-2-(3-methoxypropyl)guanidine
SMILESCCCCN/C(=N\CCCOC)NC(C)COC
InChIInChI=1S/C13H29N3O2/c1-5-6-8-14-13(15-9-7-10-17-3)16-12(2)11-18-4/h12H,5-11H2,1-4H3,(H2,14,15,16)
InChIKeyINECBGVEKCADFB-UHFFFAOYSA-N
MW259.39 g/mol
LogP1.39
Rot. Bonds10

About 1-butyl-3-(1-methoxypropan-2-yl)-2-(3-methoxypropyl)guanidine

1-butyl-3-(1-methoxypropan-2-yl)-2-(3-methoxypropyl)guanidine (PubChem CID 56805679) has the molecular formula C13H29N3O2 and a molecular weight of 259.39 g/mol. Its IUPAC name is 1-butyl-3-(1-methoxypropan-2-yl)-2-(3-methoxypropyl)guanidine.

Molecular Properties

Compound Name1-butyl-3-(1-methoxypropan-2-yl)-2-(3-methoxypropyl)guanidine
PubChem CID56805679
Molecular FormulaC13H29N3O2
Molecular Weight259.39 g/mol
Exact Mass259.23
IUPAC Name1-butyl-3-(1-methoxypropan-2-yl)-2-(3-methoxypropyl)guanidine
SMILESCCCCN/C(=N\CCCOC)NC(C)COC
InChIInChI=1S/C13H29N3O2/c1-5-6-8-14-13(15-9-7-10-17-3)16-12(2)11-18-4/h12H,5-11H2,1-4H3,(H2,14,15,16)
InChIKeyINECBGVEKCADFB-UHFFFAOYSA-N
XLogP1.39
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 51.39
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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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(1-methoxypropan-2-yl)-2-(3-methoxypropyl)guanidine?
The IUPAC name of 1-butyl-3-(1-methoxypropan-2-yl)-2-(3-methoxypropyl)guanidine (CID 56805679) is 1-butyl-3-(1-methoxypropan-2-yl)-2-(3-methoxypropyl)guanidine.
What is the SMILES notation for 1-butyl-3-(1-methoxypropan-2-yl)-2-(3-methoxypropyl)guanidine?
The canonical SMILES for 1-butyl-3-(1-methoxypropan-2-yl)-2-(3-methoxypropyl)guanidine is CCCCN/C(=N\CCCOC)NC(C)COC.
What is the InChIKey of 1-butyl-3-(1-methoxypropan-2-yl)-2-(3-methoxypropyl)guanidine?
The InChIKey is INECBGVEKCADFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N3O2/c1-5-6-8-14-13(15-9-7-10-17-3)16-12(2)11-18-4/h12H,5-11H2,1-4H3,(H2,14,15,16).
What are the key properties of 1-butyl-3-(1-methoxypropan-2-yl)-2-(3-methoxypropyl)guanidine?
1-butyl-3-(1-methoxypropan-2-yl)-2-(3-methoxypropyl)guanidine has a molecular weight of 259.39 g/mol, XLogP of 1.39, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(1-methoxypropan-2-yl)-2-(3-methoxypropyl)guanidine is sourced from PubChem (CID 56805679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).