1-(3-butoxypropyl)-3-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide

C23H40IN3O3 — CID 111763994

IUPAC1-(3-butoxypropyl)-3-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCCCOCCCN/C(=N/Cc1cccc(COC2CCOCC2)c1)NCC.I
InChIInChI=1S/C23H39N3O3.HI/c1-3-5-13-27-14-7-12-25-23(24-4-2)26-18-20-8-6-9-21(17-20)19-29-22-10-15-28-16-11-22;/h6,8-9,17,22H,3-5,7,10-16,18-19H2,1-2H3,(H2,24,25,26);1H
InChIKeyGXHHDQGLZCEWNK-UHFFFAOYSA-N
MW533.50 g/mol
LogP4.26
Rot. Bonds13

About 1-(3-butoxypropyl)-3-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide

1-(3-butoxypropyl)-3-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111763994) has the molecular formula C23H40IN3O3 and a molecular weight of 533.50 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-3-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-butoxypropyl)-3-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111763994
Molecular FormulaC23H40IN3O3
Molecular Weight533.50 g/mol
Exact Mass533.21
IUPAC Name1-(3-butoxypropyl)-3-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCCCOCCCN/C(=N/Cc1cccc(COC2CCOCC2)c1)NCC.I
InChIInChI=1S/C23H39N3O3.HI/c1-3-5-13-27-14-7-12-25-23(24-4-2)26-18-20-8-6-9-21(17-20)19-29-22-10-15-28-16-11-22;/h6,8-9,17,22H,3-5,7,10-16,18-19H2,1-2H3,(H2,24,25,26);1H
InChIKeyGXHHDQGLZCEWNK-UHFFFAOYSA-N
XLogP4.26
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.50
LogP ≤ 54.26
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 1-(3-butoxypropyl)-3-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]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

1-butyl-3-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine
CID 111761415
1-ethyl-3-hexyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine
CID 111761491
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine
CID 111768835
1-ethyl-3-(2-methoxyethyl)-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111758599
1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine
CID 111759033
1-(3-butoxypropyl)-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111239680
1-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-3-(2-phenylsulfanylethyl)guanidine
CID 111767363
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine
CID 111764193
1-hexyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111808671
1-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111769267
1-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111766527
1-ethyl-3-(1-methoxypropan-2-yl)-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111763898

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxypropyl)-3-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-butoxypropyl)-3-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide (CID 111763994) is 1-(3-butoxypropyl)-3-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-butoxypropyl)-3-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-butoxypropyl)-3-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide is CCCCOCCCN/C(=N/Cc1cccc(COC2CCOCC2)c1)NCC.I.
What is the InChIKey of 1-(3-butoxypropyl)-3-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is GXHHDQGLZCEWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N3O3.HI/c1-3-5-13-27-14-7-12-25-23(24-4-2)26-18-20-8-6-9-21(17-20)19-29-22-10-15-28-16-11-22;/h6,8-9,17,22H,3-5,7,10-16,18-19H2,1-2H3,(H2,24,25,26);1H.
What are the key properties of 1-(3-butoxypropyl)-3-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide?
1-(3-butoxypropyl)-3-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 533.50 g/mol, XLogP of 4.26, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxypropyl)-3-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111763994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).