1-butan-2-yl-2-methyl-3-(4-phenoxybutyl)guanidine;hydroiodide

C16H28IN3O — CID 110945821

IUPAC1-butan-2-yl-2-methyl-3-(4-phenoxybutyl)guanidine;hydroiodide
SMILESCCC(C)N/C(=N\C)NCCCCOc1ccccc1.I
InChIInChI=1S/C16H27N3O.HI/c1-4-14(2)19-16(17-3)18-12-8-9-13-20-15-10-6-5-7-11-15;/h5-7,10-11,14H,4,8-9,12-13H2,1-3H3,(H2,17,18,19);1H
InChIKeyJXTSCERDUDCQHB-UHFFFAOYSA-N
MW405.32 g/mol
LogP3.43
Rot. Bonds8

About 1-butan-2-yl-2-methyl-3-(4-phenoxybutyl)guanidine;hydroiodide

1-butan-2-yl-2-methyl-3-(4-phenoxybutyl)guanidine;hydroiodide (PubChem CID 110945821) has the molecular formula C16H28IN3O and a molecular weight of 405.32 g/mol. Its IUPAC name is 1-butan-2-yl-2-methyl-3-(4-phenoxybutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-butan-2-yl-2-methyl-3-(4-phenoxybutyl)guanidine;hydroiodide
PubChem CID110945821
Molecular FormulaC16H28IN3O
Molecular Weight405.32 g/mol
Exact Mass405.13
IUPAC Name1-butan-2-yl-2-methyl-3-(4-phenoxybutyl)guanidine;hydroiodide
SMILESCCC(C)N/C(=N\C)NCCCCOc1ccccc1.I
InChIInChI=1S/C16H27N3O.HI/c1-4-14(2)19-16(17-3)18-12-8-9-13-20-15-10-6-5-7-11-15;/h5-7,10-11,14H,4,8-9,12-13H2,1-3H3,(H2,17,18,19);1H
InChIKeyJXTSCERDUDCQHB-UHFFFAOYSA-N
XLogP3.43
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.32
LogP ≤ 53.43
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

2-methyl-1-(3-methylbutyl)-3-(4-phenoxybutyl)guanidine;hydroiodide
CID 110979140
2-methyl-1-(3-methylbutyl)-3-(4-phenoxybutyl)guanidine
CID 110979141
1-butan-2-yl-2-methyl-3-[3-(2-methylphenoxy)propyl]guanidine;hydroiodide
CID 111545412
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-(3-phenoxypropyl)guanidine
CID 110999013
1,2-dimethyl-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 110914105
2-methyl-1-[4-(4-methylphenoxy)butyl]-3-propan-2-ylguanidine;hydroiodide
CID 111125417
1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-(4-phenoxybutyl)guanidine;hydroiodide
CID 111499816
2-methyl-1-(3-phenoxypropyl)-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111417828
N-[3-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]propyl]benzamide
CID 56801502
2-methyl-1-(2-phenoxyethyl)-3-(1-phenylethyl)guanidine
CID 75532598
2-methyl-1-(3-phenoxypropyl)-3-(4-phenylmethoxybutyl)guanidine;hydroiodide
CID 111417746
N-butan-2-yl-4-[[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]methyl]benzamide
CID 111005239

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-2-methyl-3-(4-phenoxybutyl)guanidine;hydroiodide?
The IUPAC name of 1-butan-2-yl-2-methyl-3-(4-phenoxybutyl)guanidine;hydroiodide (CID 110945821) is 1-butan-2-yl-2-methyl-3-(4-phenoxybutyl)guanidine;hydroiodide.
What is the SMILES notation for 1-butan-2-yl-2-methyl-3-(4-phenoxybutyl)guanidine;hydroiodide?
The canonical SMILES for 1-butan-2-yl-2-methyl-3-(4-phenoxybutyl)guanidine;hydroiodide is CCC(C)N/C(=N\C)NCCCCOc1ccccc1.I.
What is the InChIKey of 1-butan-2-yl-2-methyl-3-(4-phenoxybutyl)guanidine;hydroiodide?
The InChIKey is JXTSCERDUDCQHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O.HI/c1-4-14(2)19-16(17-3)18-12-8-9-13-20-15-10-6-5-7-11-15;/h5-7,10-11,14H,4,8-9,12-13H2,1-3H3,(H2,17,18,19);1H.
What are the key properties of 1-butan-2-yl-2-methyl-3-(4-phenoxybutyl)guanidine;hydroiodide?
1-butan-2-yl-2-methyl-3-(4-phenoxybutyl)guanidine;hydroiodide has a molecular weight of 405.32 g/mol, XLogP of 3.43, 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-methyl-3-(4-phenoxybutyl)guanidine;hydroiodide is sourced from PubChem (CID 110945821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).