2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide

C19H30IN5O — CID 111816249

IUPAC2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESI.N/C(=N\Cc1cccc(N2CC=CC2)c1)NCCCN1CCOCC1
InChIInChI=1S/C19H29N5O.HI/c20-19(21-7-4-8-23-11-13-25-14-12-23)22-16-17-5-3-6-18(15-17)24-9-1-2-10-24;/h1-3,5-6,15H,4,7-14,16H2,(H3,20,21,22);1H
InChIKeyZAVJDTGMGIFTNG-UHFFFAOYSA-N
MW471.39 g/mol
LogP1.81
Rot. Bonds7

About 2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide

2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide (PubChem CID 111816249) has the molecular formula C19H30IN5O and a molecular weight of 471.39 g/mol. Its IUPAC name is 2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
PubChem CID111816249
Molecular FormulaC19H30IN5O
Molecular Weight471.39 g/mol
Exact Mass471.15
IUPAC Name2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESI.N/C(=N\Cc1cccc(N2CC=CC2)c1)NCCCN1CCOCC1
InChIInChI=1S/C19H29N5O.HI/c20-19(21-7-4-8-23-11-13-25-14-12-23)22-16-17-5-3-6-18(15-17)24-9-1-2-10-24;/h1-3,5-6,15H,4,7-14,16H2,(H3,20,21,22);1H
InChIKeyZAVJDTGMGIFTNG-UHFFFAOYSA-N
XLogP1.81
TPSA66.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.39
LogP ≤ 51.81
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(3-Methylphenyl)-3-[3-(morpholin-4-yl)propyl]thiourea
CID 2257807
N-(3-methylphenyl)-2-[4-(morpholin-4-yl)-6-oxo-1,6-dihydropyrimidin-2-yl]acetamide
CID 136041737
9-[(3-Methylanilino)methyl]-2-morpholin-4-ylpyrido[1,2-a]pyrimidin-4-one
CID 122179693
4-methyl-N-(2-propoxyethyl)-3,4-dihydro-1H-quinazolin-2-imine
CID 136152973
N-(3-Morpholin-4-ylmethyl-phenyl)-acetamidine
CID 10786837
(3-Morpholinophenyl)methylamine
CID 2795550
(R)-1-(3-Morpholin-4-YL-phenyl)-ethylamine
CID 42551788
N'-(N-benzyl-C-methylcarbonimidoyl)-N-phenylmorpholine-4-carboximidamide
CID 10404766
(S)-1-(3-morpholinophenyl)ethanamine
CID 42551790
5H-Dibenzo(d,f)(1,3)diazepine, 6-morpholino-, monohydrochloride
CID 17840
N-[[3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]methyl]morpholine-4-carboxamide
CID 287049
N'-cyclohexyl-N-[3-(trifluoromethyl)phenyl]morpholine-4-carboximidamide
CID 10338281

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide (CID 111816249) is 2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide is I.N/C(=N\Cc1cccc(N2CC=CC2)c1)NCCCN1CCOCC1.
What is the InChIKey of 2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
The InChIKey is ZAVJDTGMGIFTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O.HI/c20-19(21-7-4-8-23-11-13-25-14-12-23)22-16-17-5-3-6-18(15-17)24-9-1-2-10-24;/h1-3,5-6,15H,4,7-14,16H2,(H3,20,21,22);1H.
What are the key properties of 2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide has a molecular weight of 471.39 g/mol, XLogP of 1.81, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111816249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).