1-butan-2-yl-3-ethyl-2-[3-(2-methylpropoxy)propyl]guanidine

C14H31N3O — CID 110945780

IUPAC1-butan-2-yl-3-ethyl-2-[3-(2-methylpropoxy)propyl]guanidine
SMILESCCN/C(=N\CCCOCC(C)C)NC(C)CC
InChIInChI=1S/C14H31N3O/c1-6-13(5)17-14(15-7-2)16-9-8-10-18-11-12(3)4/h12-13H,6-11H2,1-5H3,(H2,15,16,17)
InChIKeyBYOMFVABYGDUDZ-UHFFFAOYSA-N
MW257.42 g/mol
LogP2.40
Rot. Bonds9

About 1-butan-2-yl-3-ethyl-2-[3-(2-methylpropoxy)propyl]guanidine

1-butan-2-yl-3-ethyl-2-[3-(2-methylpropoxy)propyl]guanidine (PubChem CID 110945780) has the molecular formula C14H31N3O and a molecular weight of 257.42 g/mol. Its IUPAC name is 1-butan-2-yl-3-ethyl-2-[3-(2-methylpropoxy)propyl]guanidine.

Molecular Properties

Compound Name1-butan-2-yl-3-ethyl-2-[3-(2-methylpropoxy)propyl]guanidine
PubChem CID110945780
Molecular FormulaC14H31N3O
Molecular Weight257.42 g/mol
Exact Mass257.25
IUPAC Name1-butan-2-yl-3-ethyl-2-[3-(2-methylpropoxy)propyl]guanidine
SMILESCCN/C(=N\CCCOCC(C)C)NC(C)CC
InChIInChI=1S/C14H31N3O/c1-6-13(5)17-14(15-7-2)16-9-8-10-18-11-12(3)4/h12-13H,6-11H2,1-5H3,(H2,15,16,17)
InChIKeyBYOMFVABYGDUDZ-UHFFFAOYSA-N
XLogP2.40
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.42
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-butan-2-yl-3-ethyl-2-(3-methoxypropyl)guanidine;hydroiodide
CID 110944617
1-ethyl-3-[2-(2-methylpropoxy)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine
CID 111402359
1-butan-2-yl-2-(3-cyclopentyloxypropyl)-3-ethylguanidine;hydroiodide
CID 110944371
1-ethyl-3-(1-methoxypropan-2-yl)-2-[2-(2-methylpropoxy)ethyl]guanidine
CID 111235595
2-(3-butoxypropyl)-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111235657
1-ethyl-3-(3-methylbutyl)-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 110979110
1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-pentylguanidine
CID 111129521
1-[(2S)-butan-2-yl]-3-ethyl-2-[3-[[(2S)-oxolan-2-yl]methoxy]propyl]guanidine
CID 95573142
1-ethyl-2-[2-(2-methylpropoxy)ethyl]-3-propan-2-ylguanidine;hydroiodide
CID 111125004
2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[2-(2-methylpropoxy)ethyl]guanidine
CID 111392977
1-ethyl-3-(1-methoxypropan-2-yl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111235880
1-butan-2-yl-3-ethyl-2-[3-(4-fluorophenoxy)propyl]guanidine;hydroiodide
CID 110943993

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-ethyl-2-[3-(2-methylpropoxy)propyl]guanidine?
The IUPAC name of 1-butan-2-yl-3-ethyl-2-[3-(2-methylpropoxy)propyl]guanidine (CID 110945780) is 1-butan-2-yl-3-ethyl-2-[3-(2-methylpropoxy)propyl]guanidine.
What is the SMILES notation for 1-butan-2-yl-3-ethyl-2-[3-(2-methylpropoxy)propyl]guanidine?
The canonical SMILES for 1-butan-2-yl-3-ethyl-2-[3-(2-methylpropoxy)propyl]guanidine is CCN/C(=N\CCCOCC(C)C)NC(C)CC.
What is the InChIKey of 1-butan-2-yl-3-ethyl-2-[3-(2-methylpropoxy)propyl]guanidine?
The InChIKey is BYOMFVABYGDUDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31N3O/c1-6-13(5)17-14(15-7-2)16-9-8-10-18-11-12(3)4/h12-13H,6-11H2,1-5H3,(H2,15,16,17).
What are the key properties of 1-butan-2-yl-3-ethyl-2-[3-(2-methylpropoxy)propyl]guanidine?
1-butan-2-yl-3-ethyl-2-[3-(2-methylpropoxy)propyl]guanidine has a molecular weight of 257.42 g/mol, XLogP of 2.40, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-ethyl-2-[3-(2-methylpropoxy)propyl]guanidine is sourced from PubChem (CID 110945780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).