1-(3-cyclohexyloxypropyl)-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

C23H39IN4O — CID 111394100

IUPAC1-(3-cyclohexyloxypropyl)-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOC1CCCCC1)NCc1ccc(CN2CCCC2)cc1.I
InChIInChI=1S/C23H38N4O.HI/c1-24-23(25-14-7-17-28-22-8-3-2-4-9-22)26-18-20-10-12-21(13-11-20)19-27-15-5-6-16-27;/h10-13,22H,2-9,14-19H2,1H3,(H2,24,25,26);1H
InChIKeyPQUGGZUTFPXQEC-UHFFFAOYSA-N
MW514.50 g/mol
LogP4.30
Rot. Bonds9

About 1-(3-cyclohexyloxypropyl)-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

1-(3-cyclohexyloxypropyl)-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111394100) has the molecular formula C23H39IN4O and a molecular weight of 514.50 g/mol. Its IUPAC name is 1-(3-cyclohexyloxypropyl)-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-cyclohexyloxypropyl)-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111394100
Molecular FormulaC23H39IN4O
Molecular Weight514.50 g/mol
Exact Mass514.22
IUPAC Name1-(3-cyclohexyloxypropyl)-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOC1CCCCC1)NCc1ccc(CN2CCCC2)cc1.I
InChIInChI=1S/C23H38N4O.HI/c1-24-23(25-14-7-17-28-22-8-3-2-4-9-22)26-18-20-10-12-21(13-11-20)19-27-15-5-6-16-27;/h10-13,22H,2-9,14-19H2,1H3,(H2,24,25,26);1H
InChIKeyPQUGGZUTFPXQEC-UHFFFAOYSA-N
XLogP4.30
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.50
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-cyclohexyloxypropyl)-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)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-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111404866
1-(3-cyclohexyloxypropyl)-3-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111797659
1-(3-cyclohexyloxypropyl)-2-methyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111396884
2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide
CID 111246706
1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111967970
1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111967201
1-(3-cyclohexyloxypropyl)-3-[[4-(dimethylamino)phenyl]methyl]-2-methylguanidine
CID 111398241
1-(5-cyclohexyloxypentyl)-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111763672
1-(3-cyclopentyloxypropyl)-3-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111394222
1-(3-cyclohexyloxypropyl)-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111374906
1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111411755
2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111645627

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclohexyloxypropyl)-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-cyclohexyloxypropyl)-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111394100) is 1-(3-cyclohexyloxypropyl)-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-cyclohexyloxypropyl)-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-cyclohexyloxypropyl)-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCCCOC1CCCCC1)NCc1ccc(CN2CCCC2)cc1.I.
What is the InChIKey of 1-(3-cyclohexyloxypropyl)-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is PQUGGZUTFPXQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O.HI/c1-24-23(25-14-7-17-28-22-8-3-2-4-9-22)26-18-20-10-12-21(13-11-20)19-27-15-5-6-16-27;/h10-13,22H,2-9,14-19H2,1H3,(H2,24,25,26);1H.
What are the key properties of 1-(3-cyclohexyloxypropyl)-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
1-(3-cyclohexyloxypropyl)-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 514.50 g/mol, XLogP of 4.30, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclohexyloxypropyl)-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111394100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).