1-butan-2-yl-3-ethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide

C18H32IN3O — CID 110945879

IUPAC1-butan-2-yl-3-ethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCCOCc1ccccc1C/N=C(\NCC)NC(C)CC.I
InChIInChI=1S/C18H31N3O.HI/c1-5-12-22-14-17-11-9-8-10-16(17)13-20-18(19-7-3)21-15(4)6-2;/h8-11,15H,5-7,12-14H2,1-4H3,(H2,19,20,21);1H
InChIKeyODQAOHXDAIAOKC-UHFFFAOYSA-N
MW433.38 g/mol
LogP4.08
Rot. Bonds9

About 1-butan-2-yl-3-ethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide

1-butan-2-yl-3-ethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 110945879) has the molecular formula C18H32IN3O and a molecular weight of 433.38 g/mol. Its IUPAC name is 1-butan-2-yl-3-ethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-butan-2-yl-3-ethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID110945879
Molecular FormulaC18H32IN3O
Molecular Weight433.38 g/mol
Exact Mass433.16
IUPAC Name1-butan-2-yl-3-ethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCCOCc1ccccc1C/N=C(\NCC)NC(C)CC.I
InChIInChI=1S/C18H31N3O.HI/c1-5-12-22-14-17-11-9-8-10-16(17)13-20-18(19-7-3)21-15(4)6-2;/h8-11,15H,5-7,12-14H2,1-4H3,(H2,19,20,21);1H
InChIKeyODQAOHXDAIAOKC-UHFFFAOYSA-N
XLogP4.08
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.38
LogP ≤ 54.08
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-[[2-(propoxymethyl)phenyl]methyl]guanidine
CID 110945880
1-ethyl-3-(1-methoxypropan-2-yl)-2-[[2-(propoxymethyl)phenyl]methyl]guanidine
CID 111237987
1-ethyl-3-propan-2-yl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine
CID 111125470
1,3-diethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine
CID 110925827
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine
CID 110999885
1-butan-2-yl-3-ethyl-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 110945407
1-ethyl-3-(1-methoxypropan-2-yl)-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine
CID 111237663
1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111714671
1-ethyl-2-[[2-(propoxymethyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109473118
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine
CID 111692992
1-(1-methoxypropan-2-yl)-2-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111070759
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111235808

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-ethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-butan-2-yl-3-ethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide (CID 110945879) is 1-butan-2-yl-3-ethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-butan-2-yl-3-ethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-butan-2-yl-3-ethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide is CCCOCc1ccccc1C/N=C(\NCC)NC(C)CC.I.
What is the InChIKey of 1-butan-2-yl-3-ethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is ODQAOHXDAIAOKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O.HI/c1-5-12-22-14-17-11-9-8-10-16(17)13-20-18(19-7-3)21-15(4)6-2;/h8-11,15H,5-7,12-14H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of 1-butan-2-yl-3-ethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide?
1-butan-2-yl-3-ethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 433.38 g/mol, XLogP of 4.08, 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-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 110945879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).