1-(4-butan-2-ylphenyl)-2-(5-methoxypentyl)guanidine;hydroiodide

C17H30IN3O — CID 111087548

IUPAC1-(4-butan-2-ylphenyl)-2-(5-methoxypentyl)guanidine;hydroiodide
SMILESCCC(C)c1ccc(N/C(N)=N/CCCCCOC)cc1.I
InChIInChI=1S/C17H29N3O.HI/c1-4-14(2)15-8-10-16(11-9-15)20-17(18)19-12-6-5-7-13-21-3;/h8-11,14H,4-7,12-13H2,1-3H3,(H3,18,19,20);1H
InChIKeyKWPJOGIORMSLAH-UHFFFAOYSA-N
MW419.35 g/mol
LogP4.36
Rot. Bonds9

About 1-(4-butan-2-ylphenyl)-2-(5-methoxypentyl)guanidine;hydroiodide

1-(4-butan-2-ylphenyl)-2-(5-methoxypentyl)guanidine;hydroiodide (PubChem CID 111087548) has the molecular formula C17H30IN3O and a molecular weight of 419.35 g/mol. Its IUPAC name is 1-(4-butan-2-ylphenyl)-2-(5-methoxypentyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(4-butan-2-ylphenyl)-2-(5-methoxypentyl)guanidine;hydroiodide
PubChem CID111087548
Molecular FormulaC17H30IN3O
Molecular Weight419.35 g/mol
Exact Mass419.14
IUPAC Name1-(4-butan-2-ylphenyl)-2-(5-methoxypentyl)guanidine;hydroiodide
SMILESCCC(C)c1ccc(N/C(N)=N/CCCCCOC)cc1.I
InChIInChI=1S/C17H29N3O.HI/c1-4-14(2)15-8-10-16(11-9-15)20-17(18)19-12-6-5-7-13-21-3;/h8-11,14H,4-7,12-13H2,1-3H3,(H3,18,19,20);1H
InChIKeyKWPJOGIORMSLAH-UHFFFAOYSA-N
XLogP4.36
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.35
LogP ≤ 54.36
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-(4-butan-2-ylphenyl)-2-(2-hydroxyethyl)guanidine;hydroiodide
CID 111023000
1-(4-butan-2-ylphenyl)-2-ethylguanidine
CID 111023947
tert-butyl N-[4-[[amino-(4-butan-2-ylanilino)methylidene]amino]butyl]carbamate;hydroiodide
CID 110026934
1-(4-butan-2-ylphenyl)-2-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]guanidine
CID 111099212
2-(5-methoxypentyl)-1-(3-propan-2-ylphenyl)guanidine
CID 111087608
1-(4-butan-2-ylphenyl)-2-prop-2-ynylguanidine;hydroiodide
CID 111031547
N-[4-[2-[[amino-(4-butan-2-ylanilino)methylidene]amino]ethyl]phenyl]acetamide
CID 111086193
1-(4-butan-2-ylphenyl)-2-(2-tert-butylsulfinylethyl)guanidine;hydroiodide
CID 111811503
1-(4-ethylphenyl)-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111035813
N-[2-[[amino-(4-butan-2-ylanilino)methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide
CID 111043011
1-(4-butan-2-ylphenyl)-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine
CID 111042581
N-[2-[[amino-(4-butan-2-ylanilino)methylidene]amino]ethyl]-2,2-dimethylpropanamide
CID 111094948

Frequently Asked Questions

What is the IUPAC name of 1-(4-butan-2-ylphenyl)-2-(5-methoxypentyl)guanidine;hydroiodide?
The IUPAC name of 1-(4-butan-2-ylphenyl)-2-(5-methoxypentyl)guanidine;hydroiodide (CID 111087548) is 1-(4-butan-2-ylphenyl)-2-(5-methoxypentyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(4-butan-2-ylphenyl)-2-(5-methoxypentyl)guanidine;hydroiodide?
The canonical SMILES for 1-(4-butan-2-ylphenyl)-2-(5-methoxypentyl)guanidine;hydroiodide is CCC(C)c1ccc(N/C(N)=N/CCCCCOC)cc1.I.
What is the InChIKey of 1-(4-butan-2-ylphenyl)-2-(5-methoxypentyl)guanidine;hydroiodide?
The InChIKey is KWPJOGIORMSLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O.HI/c1-4-14(2)15-8-10-16(11-9-15)20-17(18)19-12-6-5-7-13-21-3;/h8-11,14H,4-7,12-13H2,1-3H3,(H3,18,19,20);1H.
What are the key properties of 1-(4-butan-2-ylphenyl)-2-(5-methoxypentyl)guanidine;hydroiodide?
1-(4-butan-2-ylphenyl)-2-(5-methoxypentyl)guanidine;hydroiodide has a molecular weight of 419.35 g/mol, XLogP of 4.36, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butan-2-ylphenyl)-2-(5-methoxypentyl)guanidine;hydroiodide is sourced from PubChem (CID 111087548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).