1-(3-morpholin-4-ylpropyl)-2-[(3-phenoxyphenyl)methyl]guanidine;hydroiodide

C21H29IN4O2 — CID 111069355

IUPAC1-(3-morpholin-4-ylpropyl)-2-[(3-phenoxyphenyl)methyl]guanidine;hydroiodide
SMILESI.N/C(=N\Cc1cccc(Oc2ccccc2)c1)NCCCN1CCOCC1
InChIInChI=1S/C21H28N4O2.HI/c22-21(23-10-5-11-25-12-14-26-15-13-25)24-17-18-6-4-9-20(16-18)27-19-7-2-1-3-8-19;/h1-4,6-9,16H,5,10-15,17H2,(H3,22,23,24);1H
InChIKeyKLCQWNSZLWFNMN-UHFFFAOYSA-N
MW496.39 g/mol
LogP3.22
Rot. Bonds8

About 1-(3-morpholin-4-ylpropyl)-2-[(3-phenoxyphenyl)methyl]guanidine;hydroiodide

1-(3-morpholin-4-ylpropyl)-2-[(3-phenoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111069355) has the molecular formula C21H29IN4O2 and a molecular weight of 496.39 g/mol. Its IUPAC name is 1-(3-morpholin-4-ylpropyl)-2-[(3-phenoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-morpholin-4-ylpropyl)-2-[(3-phenoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111069355
Molecular FormulaC21H29IN4O2
Molecular Weight496.39 g/mol
Exact Mass496.13
IUPAC Name1-(3-morpholin-4-ylpropyl)-2-[(3-phenoxyphenyl)methyl]guanidine;hydroiodide
SMILESI.N/C(=N\Cc1cccc(Oc2ccccc2)c1)NCCCN1CCOCC1
InChIInChI=1S/C21H28N4O2.HI/c22-21(23-10-5-11-25-12-14-26-15-13-25)24-17-18-6-4-9-20(16-18)27-19-7-2-1-3-8-19;/h1-4,6-9,16H,5,10-15,17H2,(H3,22,23,24);1H
InChIKeyKLCQWNSZLWFNMN-UHFFFAOYSA-N
XLogP3.22
TPSA72.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.39
LogP ≤ 53.22
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

2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111816249
2-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111099575
1-(3-ethoxypropyl)-2-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine
CID 111084185
2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111091747
2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111033514
2-[(4-methoxy-3-methylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111095727
2-[(3-fluoro-4-methylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111037730
2-[3-[[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111547732
1-(3-morpholin-4-ylpropyl)-2-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 111074310
1-(3-morpholin-4-ylpropyl)-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111050553
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 110972299
1-(3-morpholin-4-ylpropyl)-2-[3-(2-phenylmethoxyethoxy)propyl]guanidine;hydroiodide
CID 110018535

Frequently Asked Questions

What is the IUPAC name of 1-(3-morpholin-4-ylpropyl)-2-[(3-phenoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-morpholin-4-ylpropyl)-2-[(3-phenoxyphenyl)methyl]guanidine;hydroiodide (CID 111069355) is 1-(3-morpholin-4-ylpropyl)-2-[(3-phenoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-morpholin-4-ylpropyl)-2-[(3-phenoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-morpholin-4-ylpropyl)-2-[(3-phenoxyphenyl)methyl]guanidine;hydroiodide is I.N/C(=N\Cc1cccc(Oc2ccccc2)c1)NCCCN1CCOCC1.
What is the InChIKey of 1-(3-morpholin-4-ylpropyl)-2-[(3-phenoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is KLCQWNSZLWFNMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2.HI/c22-21(23-10-5-11-25-12-14-26-15-13-25)24-17-18-6-4-9-20(16-18)27-19-7-2-1-3-8-19;/h1-4,6-9,16H,5,10-15,17H2,(H3,22,23,24);1H.
What are the key properties of 1-(3-morpholin-4-ylpropyl)-2-[(3-phenoxyphenyl)methyl]guanidine;hydroiodide?
1-(3-morpholin-4-ylpropyl)-2-[(3-phenoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 496.39 g/mol, XLogP of 3.22, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-morpholin-4-ylpropyl)-2-[(3-phenoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111069355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).