2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide

C21H32IN5O — CID 110970690

IUPAC2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OCCCN(C)C)cc1)NCc1ccccn1.I
InChIInChI=1S/C21H31N5O.HI/c1-4-22-21(25-17-19-8-5-6-13-23-19)24-16-18-9-11-20(12-10-18)27-15-7-14-26(2)3;/h5-6,8-13H,4,7,14-17H2,1-3H3,(H2,22,24,25);1H
InChIKeyGQXWRIZINHESPL-UHFFFAOYSA-N
MW497.43 g/mol
LogP3.29
Rot. Bonds10

About 2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide

2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide (PubChem CID 110970690) has the molecular formula C21H32IN5O and a molecular weight of 497.43 g/mol. Its IUPAC name is 2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
PubChem CID110970690
Molecular FormulaC21H32IN5O
Molecular Weight497.43 g/mol
Exact Mass497.17
IUPAC Name2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OCCCN(C)C)cc1)NCc1ccccn1.I
InChIInChI=1S/C21H31N5O.HI/c1-4-22-21(25-17-19-8-5-6-13-23-19)24-16-18-9-11-20(12-10-18)27-15-7-14-26(2)3;/h5-6,8-13H,4,7,14-17H2,1-3H3,(H2,22,24,25);1H
InChIKeyGQXWRIZINHESPL-UHFFFAOYSA-N
XLogP3.29
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.43
LogP ≤ 53.29
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'}

Analyze 2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine
CID 110968314
2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111706656
2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide
CID 110976212
1-ethyl-2-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-3-(pyridin-2-ylmethyl)guanidine
CID 110967482
2-[(4-cyclohexyloxyphenyl)methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110969779
2-[(3-ethoxyphenyl)methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110967561
2-[[N'-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365056
1-ethyl-2-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110970638
2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111826209
2-[(4-cyclohexyloxyphenyl)methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine
CID 110969780
1-ethyl-2-[(6-propoxy-3-pyridinyl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111547538
methyl N-[4-[[[ethylamino-(pyridin-2-ylmethylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide
CID 110970080

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide (CID 110970690) is 2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccc(OCCCN(C)C)cc1)NCc1ccccn1.I.
What is the InChIKey of 2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is GQXWRIZINHESPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O.HI/c1-4-22-21(25-17-19-8-5-6-13-23-19)24-16-18-9-11-20(12-10-18)27-15-7-14-26(2)3;/h5-6,8-13H,4,7,14-17H2,1-3H3,(H2,22,24,25);1H.
What are the key properties of 2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?
2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 497.43 g/mol, XLogP of 3.29, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 110970690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).