1-ethyl-2-[(2-methoxyphenyl)methyl]-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide

C19H33IN4O — CID 111217370

IUPAC1-ethyl-2-[(2-methoxyphenyl)methyl]-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1OC)NCC(CC)N1CCCC1.I
InChIInChI=1S/C19H32N4O.HI/c1-4-17(23-12-8-9-13-23)15-22-19(20-5-2)21-14-16-10-6-7-11-18(16)24-3;/h6-7,10-11,17H,4-5,8-9,12-15H2,1-3H3,(H2,20,21,22);1H
InChIKeyKGJKJETUTRONGT-UHFFFAOYSA-N
MW460.40 g/mol
LogP3.24
Rot. Bonds8

About 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide

1-ethyl-2-[(2-methoxyphenyl)methyl]-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide (PubChem CID 111217370) has the molecular formula C19H33IN4O and a molecular weight of 460.40 g/mol. Its IUPAC name is 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(2-methoxyphenyl)methyl]-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
PubChem CID111217370
Molecular FormulaC19H33IN4O
Molecular Weight460.40 g/mol
Exact Mass460.17
IUPAC Name1-ethyl-2-[(2-methoxyphenyl)methyl]-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1OC)NCC(CC)N1CCCC1.I
InChIInChI=1S/C19H32N4O.HI/c1-4-17(23-12-8-9-13-23)15-22-19(20-5-2)21-14-16-10-6-7-11-18(16)24-3;/h6-7,10-11,17H,4-5,8-9,12-15H2,1-3H3,(H2,20,21,22);1H
InChIKeyKGJKJETUTRONGT-UHFFFAOYSA-N
XLogP3.24
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.40
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-ethyl-2-[(2-methoxyphenyl)methyl]-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
CID 111216987
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-[(2-methoxyphenyl)methyl]guanidine
CID 111215881
1-ethyl-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111260204
1-ethyl-3-(2-hydroxy-3-phenylpropyl)-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111216894
2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111291442
1-ethyl-3-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111217826
1-[(2-chlorophenyl)methyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111175116
1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[(2-methoxyphenyl)methyl]guanidine
CID 109409917
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]guanidine
CID 111216037
1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111954000
1-[2-[cyclopropyl(methyl)amino]propyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine
CID 111218193
1-ethyl-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111216744

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide (CID 111217370) is 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1OC)NCC(CC)N1CCCC1.I.
What is the InChIKey of 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide?
The InChIKey is KGJKJETUTRONGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O.HI/c1-4-17(23-12-8-9-13-23)15-22-19(20-5-2)21-14-16-10-6-7-11-18(16)24-3;/h6-7,10-11,17H,4-5,8-9,12-15H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide?
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide has a molecular weight of 460.40 g/mol, XLogP of 3.24, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111217370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).