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

C19H33IN4O — CID 111250808

IUPAC1-ethyl-2-[(3-methoxyphenyl)methyl]-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OC)c1)NCC(C)CN1CCCC1.I
InChIInChI=1S/C19H32N4O.HI/c1-4-20-19(21-13-16(2)15-23-10-5-6-11-23)22-14-17-8-7-9-18(12-17)24-3;/h7-9,12,16H,4-6,10-11,13-15H2,1-3H3,(H2,20,21,22);1H
InChIKeyAWIPXJMIFSGFGS-UHFFFAOYSA-N
MW460.40 g/mol
LogP3.10
Rot. Bonds8

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

1-ethyl-2-[(3-methoxyphenyl)methyl]-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide (PubChem CID 111250808) has the molecular formula C19H33IN4O and a molecular weight of 460.40 g/mol. Its IUPAC name is 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(3-methoxyphenyl)methyl]-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
PubChem CID111250808
Molecular FormulaC19H33IN4O
Molecular Weight460.40 g/mol
Exact Mass460.17
IUPAC Name1-ethyl-2-[(3-methoxyphenyl)methyl]-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OC)c1)NCC(C)CN1CCCC1.I
InChIInChI=1S/C19H32N4O.HI/c1-4-20-19(21-13-16(2)15-23-10-5-6-11-23)22-14-17-8-7-9-18(12-17)24-3;/h7-9,12,16H,4-6,10-11,13-15H2,1-3H3,(H2,20,21,22);1H
InChIKeyAWIPXJMIFSGFGS-UHFFFAOYSA-N
XLogP3.10
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 ≤ 53.10
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-[(3-methoxyphenyl)methyl]-2-methyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111250538
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-(2-methylpropyl)guanidine
CID 111180513
1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(3-fluorophenyl)methyl]guanidine;hydroiodide
CID 111876652
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine;hydroiodide
CID 111177213
1-ethyl-2,3-bis[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111249108
1-ethyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111393651
2-benzyl-1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine;hydroiodide
CID 110954639
1-ethyl-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111769046
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111012185
2-[(3-chlorophenyl)methyl]-1-ethyl-3-(2-methyl-3-morpholin-4-ylpropyl)guanidine
CID 111835525
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111347021
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[2-(3-methylmorpholin-4-yl)propyl]guanidine;hydroiodide
CID 111836986

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide (CID 111250808) is 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide is CCN/C(=N\Cc1cccc(OC)c1)NCC(C)CN1CCCC1.I.
What is the InChIKey of 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide?
The InChIKey is AWIPXJMIFSGFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O.HI/c1-4-20-19(21-13-16(2)15-23-10-5-6-11-23)22-14-17-8-7-9-18(12-17)24-3;/h7-9,12,16H,4-6,10-11,13-15H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide?
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide has a molecular weight of 460.40 g/mol, XLogP of 3.10, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111250808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).