1-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

C21H38IN5O — CID 111393458

IUPAC1-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCN(C)CCOC)NCc1ccc(CN2CCCC2)cc1.I
InChIInChI=1S/C21H37N5O.HI/c1-22-21(23-11-6-12-25(2)15-16-27-3)24-17-19-7-9-20(10-8-19)18-26-13-4-5-14-26;/h7-10H,4-6,11-18H2,1-3H3,(H2,22,23,24);1H
InChIKeyCVKPKGADWBCEOU-UHFFFAOYSA-N
MW503.47 g/mol
LogP2.53
Rot. Bonds11

About 1-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

1-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111393458) has the molecular formula C21H38IN5O and a molecular weight of 503.47 g/mol. Its IUPAC name is 1-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111393458
Molecular FormulaC21H38IN5O
Molecular Weight503.47 g/mol
Exact Mass503.21
IUPAC Name1-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCN(C)CCOC)NCc1ccc(CN2CCCC2)cc1.I
InChIInChI=1S/C21H37N5O.HI/c1-22-21(23-11-6-12-25(2)15-16-27-3)24-17-19-7-9-20(10-8-19)18-26-13-4-5-14-26;/h7-10H,4-6,11-18H2,1-3H3,(H2,22,23,24);1H
InChIKeyCVKPKGADWBCEOU-UHFFFAOYSA-N
XLogP2.53
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.47
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111653413
1-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111653539
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111404866
1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111394243
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111652688
1-ethyl-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111393808
1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111411755
1-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111412371
1-ethyl-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111411311
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111404330
2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide
CID 111246706
2-methyl-1-pentyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111129289

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111393458) is 1-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCCCN(C)CCOC)NCc1ccc(CN2CCCC2)cc1.I.
What is the InChIKey of 1-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is CVKPKGADWBCEOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5O.HI/c1-22-21(23-11-6-12-25(2)15-16-27-3)24-17-19-7-9-20(10-8-19)18-26-13-4-5-14-26;/h7-10H,4-6,11-18H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 1-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
1-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 503.47 g/mol, XLogP of 2.53, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111393458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).