2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine;hydroiodide

C24H39IN4O3 — CID 111660650

IUPAC2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OCCCN(C)C)cc1)NCC(C)(O)c1cc(C)oc1C.I
InChIInChI=1S/C24H38N4O3.HI/c1-7-25-23(27-17-24(4,29)22-15-18(2)31-19(22)3)26-16-20-9-11-21(12-10-20)30-14-8-13-28(5)6;/h9-12,15,29H,7-8,13-14,16-17H2,1-6H3,(H2,25,26,27);1H
InChIKeyMESSQDUGOXPUJR-UHFFFAOYSA-N
MW558.51 g/mol
LogP3.81
Rot. Bonds11

About 2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine;hydroiodide

2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine;hydroiodide (PubChem CID 111660650) has the molecular formula C24H39IN4O3 and a molecular weight of 558.51 g/mol. Its IUPAC name is 2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine;hydroiodide
PubChem CID111660650
Molecular FormulaC24H39IN4O3
Molecular Weight558.51 g/mol
Exact Mass558.21
IUPAC Name2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OCCCN(C)C)cc1)NCC(C)(O)c1cc(C)oc1C.I
InChIInChI=1S/C24H38N4O3.HI/c1-7-25-23(27-17-24(4,29)22-15-18(2)31-19(22)3)26-16-20-9-11-21(12-10-20)30-14-8-13-28(5)6;/h9-12,15,29H,7-8,13-14,16-17H2,1-6H3,(H2,25,26,27);1H
InChIKeyMESSQDUGOXPUJR-UHFFFAOYSA-N
XLogP3.81
TPSA82.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.51
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine
CID 111663751
1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111660728
1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111660883
1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethyl-2-[(4-sulfamoylphenyl)methyl]guanidine
CID 111660429
1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethyl-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111660826
1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethyl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine;hydroiodide
CID 111661868
2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine
CID 111661039
N-[4-[[[[[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]amino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 111660374
2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111314666
2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine;hydroiodide
CID 111660554
1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethyl-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111660914
2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide
CID 110976212

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine;hydroiodide (CID 111660650) is 2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1ccc(OCCCN(C)C)cc1)NCC(C)(O)c1cc(C)oc1C.I.
What is the InChIKey of 2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine;hydroiodide?
The InChIKey is MESSQDUGOXPUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N4O3.HI/c1-7-25-23(27-17-24(4,29)22-15-18(2)31-19(22)3)26-16-20-9-11-21(12-10-20)30-14-8-13-28(5)6;/h9-12,15,29H,7-8,13-14,16-17H2,1-6H3,(H2,25,26,27);1H.
What are the key properties of 2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine;hydroiodide?
2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine;hydroiodide has a molecular weight of 558.51 g/mol, XLogP of 3.81, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111660650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).