2-methyl-1-(3-phenoxypropyl)-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide

C19H33IN4O — CID 111417828

IUPAC2-methyl-1-(3-phenoxypropyl)-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
SMILESCCC(CN/C(=N\C)NCCCOc1ccccc1)N1CCCC1.I
InChIInChI=1S/C19H32N4O.HI/c1-3-17(23-13-7-8-14-23)16-22-19(20-2)21-12-9-15-24-18-10-5-4-6-11-18;/h4-6,10-11,17H,3,7-9,12-16H2,1-2H3,(H2,20,21,22);1H
InChIKeyVZZZHQCSEPETCC-UHFFFAOYSA-N
MW460.40 g/mol
LogP3.11
Rot. Bonds9

About 2-methyl-1-(3-phenoxypropyl)-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide

2-methyl-1-(3-phenoxypropyl)-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide (PubChem CID 111417828) has the molecular formula C19H33IN4O and a molecular weight of 460.40 g/mol. Its IUPAC name is 2-methyl-1-(3-phenoxypropyl)-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(3-phenoxypropyl)-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
PubChem CID111417828
Molecular FormulaC19H33IN4O
Molecular Weight460.40 g/mol
Exact Mass460.17
IUPAC Name2-methyl-1-(3-phenoxypropyl)-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
SMILESCCC(CN/C(=N\C)NCCCOc1ccccc1)N1CCCC1.I
InChIInChI=1S/C19H32N4O.HI/c1-3-17(23-13-7-8-14-23)16-22-19(20-2)21-12-9-15-24-18-10-5-4-6-11-18;/h4-6,10-11,17H,3,7-9,12-16H2,1-2H3,(H2,20,21,22);1H
InChIKeyVZZZHQCSEPETCC-UHFFFAOYSA-N
XLogP3.11
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.40
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(3-butoxypropyl)-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine
CID 111239973
1-butyl-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine
CID 111149908
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111391404
1-[3-(azepan-1-yl)propyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111005928
2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111006584
2-methyl-1-(2-phenoxyethyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111005043
1-butan-2-yl-2-methyl-3-(4-phenoxybutyl)guanidine;hydroiodide
CID 110945821
2-methyl-1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111417474
2-methyl-1-(2-methyl-3-morpholin-4-ylpropyl)-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111840550
1-[(3-methoxyphenyl)methyl]-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111250626
2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111555268
2-methyl-1-(2-methylpropyl)-3-(2-phenoxyethyl)guanidine
CID 111005613

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-phenoxypropyl)-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(3-phenoxypropyl)-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide (CID 111417828) is 2-methyl-1-(3-phenoxypropyl)-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(3-phenoxypropyl)-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(3-phenoxypropyl)-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide is CCC(CN/C(=N\C)NCCCOc1ccccc1)N1CCCC1.I.
What is the InChIKey of 2-methyl-1-(3-phenoxypropyl)-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide?
The InChIKey is VZZZHQCSEPETCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O.HI/c1-3-17(23-13-7-8-14-23)16-22-19(20-2)21-12-9-15-24-18-10-5-4-6-11-18;/h4-6,10-11,17H,3,7-9,12-16H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 2-methyl-1-(3-phenoxypropyl)-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide?
2-methyl-1-(3-phenoxypropyl)-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide has a molecular weight of 460.40 g/mol, XLogP of 3.11, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-phenoxypropyl)-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111417828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).