1-butan-2-yl-2-(3-cyclopentyloxypropyl)-3-ethylguanidine;hydroiodide

C15H32IN3O — CID 110944371

IUPAC1-butan-2-yl-2-(3-cyclopentyloxypropyl)-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CCCOC1CCCC1)NC(C)CC.I
InChIInChI=1S/C15H31N3O.HI/c1-4-13(3)18-15(16-5-2)17-11-8-12-19-14-9-6-7-10-14;/h13-14H,4-12H2,1-3H3,(H2,16,17,18);1H
InChIKeyWKCVXVUKVQAZIB-UHFFFAOYSA-N
MW397.35 g/mol
LogP3.31
Rot. Bonds8

About 1-butan-2-yl-2-(3-cyclopentyloxypropyl)-3-ethylguanidine;hydroiodide

1-butan-2-yl-2-(3-cyclopentyloxypropyl)-3-ethylguanidine;hydroiodide (PubChem CID 110944371) has the molecular formula C15H32IN3O and a molecular weight of 397.35 g/mol. Its IUPAC name is 1-butan-2-yl-2-(3-cyclopentyloxypropyl)-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-butan-2-yl-2-(3-cyclopentyloxypropyl)-3-ethylguanidine;hydroiodide
PubChem CID110944371
Molecular FormulaC15H32IN3O
Molecular Weight397.35 g/mol
Exact Mass397.16
IUPAC Name1-butan-2-yl-2-(3-cyclopentyloxypropyl)-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CCCOC1CCCC1)NC(C)CC.I
InChIInChI=1S/C15H31N3O.HI/c1-4-13(3)18-15(16-5-2)17-11-8-12-19-14-9-6-7-10-14;/h13-14H,4-12H2,1-3H3,(H2,16,17,18);1H
InChIKeyWKCVXVUKVQAZIB-UHFFFAOYSA-N
XLogP3.31
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.35
LogP ≤ 53.31
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-butan-2-yl-3-ethyl-2-[3-(2-methylpropoxy)propyl]guanidine
CID 110945780
1-butan-2-yl-3-ethyl-2-(3-methoxypropyl)guanidine;hydroiodide
CID 110944617
1-cyclopentyl-2-(3-cyclopentyloxypropyl)-3-ethylguanidine
CID 110990933
3-[[N'-(3-cyclohexyloxypropyl)-N-ethylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111397142
2-(3-cyclohexyloxypropyl)-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111318972
1-butan-2-yl-3-(3-cyclopentyloxypropyl)-2-methylguanidine
CID 110944370
1-[(2S)-butan-2-yl]-3-ethyl-2-[3-[[(2S)-oxolan-2-yl]methoxy]propyl]guanidine
CID 95573142
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide
CID 111771371
2-(3-cyclohexyloxypropyl)-1-ethyl-3-prop-2-ynylguanidine
CID 136923844
2-(3-cyclopentyloxypropyl)-1-ethyl-3-(4-methylsulfanylbutyl)guanidine
CID 111628716
2-(3-butoxypropyl)-1-(3-cyclopentyloxypropyl)-3-ethylguanidine
CID 111238739
1-butan-2-yl-3-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 110945459

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-2-(3-cyclopentyloxypropyl)-3-ethylguanidine;hydroiodide?
The IUPAC name of 1-butan-2-yl-2-(3-cyclopentyloxypropyl)-3-ethylguanidine;hydroiodide (CID 110944371) is 1-butan-2-yl-2-(3-cyclopentyloxypropyl)-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 1-butan-2-yl-2-(3-cyclopentyloxypropyl)-3-ethylguanidine;hydroiodide?
The canonical SMILES for 1-butan-2-yl-2-(3-cyclopentyloxypropyl)-3-ethylguanidine;hydroiodide is CCN/C(=N\CCCOC1CCCC1)NC(C)CC.I.
What is the InChIKey of 1-butan-2-yl-2-(3-cyclopentyloxypropyl)-3-ethylguanidine;hydroiodide?
The InChIKey is WKCVXVUKVQAZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N3O.HI/c1-4-13(3)18-15(16-5-2)17-11-8-12-19-14-9-6-7-10-14;/h13-14H,4-12H2,1-3H3,(H2,16,17,18);1H.
What are the key properties of 1-butan-2-yl-2-(3-cyclopentyloxypropyl)-3-ethylguanidine;hydroiodide?
1-butan-2-yl-2-(3-cyclopentyloxypropyl)-3-ethylguanidine;hydroiodide has a molecular weight of 397.35 g/mol, XLogP of 3.31, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-2-(3-cyclopentyloxypropyl)-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 110944371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).