2-methyl-1-[2-[4-(2-methylpropoxy)phenyl]ethyl]-3-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide

C20H31IN4O — CID 111991152

IUPAC2-methyl-1-[2-[4-(2-methylpropoxy)phenyl]ethyl]-3-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1ccc(OCC(C)C)cc1)NCc1ccn(C)c1.I
InChIInChI=1S/C20H30N4O.HI/c1-16(2)15-25-19-7-5-17(6-8-19)9-11-22-20(21-3)23-13-18-10-12-24(4)14-18;/h5-8,10,12,14,16H,9,11,13,15H2,1-4H3,(H2,21,22,23);1H
InChIKeyXWOUCFFURHAIMC-UHFFFAOYSA-N
MW470.40 g/mol
LogP3.59
Rot. Bonds8

About 2-methyl-1-[2-[4-(2-methylpropoxy)phenyl]ethyl]-3-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide

2-methyl-1-[2-[4-(2-methylpropoxy)phenyl]ethyl]-3-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111991152) has the molecular formula C20H31IN4O and a molecular weight of 470.40 g/mol. Its IUPAC name is 2-methyl-1-[2-[4-(2-methylpropoxy)phenyl]ethyl]-3-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-[4-(2-methylpropoxy)phenyl]ethyl]-3-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide
PubChem CID111991152
Molecular FormulaC20H31IN4O
Molecular Weight470.40 g/mol
Exact Mass470.15
IUPAC Name2-methyl-1-[2-[4-(2-methylpropoxy)phenyl]ethyl]-3-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1ccc(OCC(C)C)cc1)NCc1ccn(C)c1.I
InChIInChI=1S/C20H30N4O.HI/c1-16(2)15-25-19-7-5-17(6-8-19)9-11-22-20(21-3)23-13-18-10-12-24(4)14-18;/h5-8,10,12,14,16H,9,11,13,15H2,1-4H3,(H2,21,22,23);1H
InChIKeyXWOUCFFURHAIMC-UHFFFAOYSA-N
XLogP3.59
TPSA50.58 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.40
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2-methyl-1-[2-[4-(2-methylpropoxy)phenyl]ethyl]-3-[(1-methylpyrrol-3-yl)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

2-methyl-1-[2-[4-(2-methylpropoxy)phenyl]ethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111990081
1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine
CID 111967263
1,2-dimethyl-3-[[4-(2-methylpropoxy)phenyl]methyl]guanidine
CID 110913272
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide
CID 111967870
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-[4-(2-methylpropoxy)phenyl]ethyl]guanidine
CID 111985377
1-(3-butoxypropyl)-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide
CID 111967244
2-methyl-1-[2-[4-(2-methylpropoxy)phenyl]ethyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111999640
2-methyl-1-[2-[4-(2-methylpropoxy)phenyl]ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111765562
2-methyl-1-[(1-methylpyrrol-3-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111967974
1-(1-cyclopentylpiperidin-4-yl)-2-methyl-3-[2-[4-(2-methylpropoxy)phenyl]ethyl]guanidine;hydroiodide
CID 111992068
N,N-dimethyl-4-[[[N'-methyl-N-[[4-(2-methylpropoxy)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide
CID 111874553
1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine
CID 111967833

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-[4-(2-methylpropoxy)phenyl]ethyl]-3-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-[4-(2-methylpropoxy)phenyl]ethyl]-3-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide (CID 111991152) is 2-methyl-1-[2-[4-(2-methylpropoxy)phenyl]ethyl]-3-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-[4-(2-methylpropoxy)phenyl]ethyl]-3-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-[4-(2-methylpropoxy)phenyl]ethyl]-3-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide is C/N=C(/NCCc1ccc(OCC(C)C)cc1)NCc1ccn(C)c1.I.
What is the InChIKey of 2-methyl-1-[2-[4-(2-methylpropoxy)phenyl]ethyl]-3-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is XWOUCFFURHAIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O.HI/c1-16(2)15-25-19-7-5-17(6-8-19)9-11-22-20(21-3)23-13-18-10-12-24(4)14-18;/h5-8,10,12,14,16H,9,11,13,15H2,1-4H3,(H2,21,22,23);1H.
What are the key properties of 2-methyl-1-[2-[4-(2-methylpropoxy)phenyl]ethyl]-3-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide?
2-methyl-1-[2-[4-(2-methylpropoxy)phenyl]ethyl]-3-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 470.40 g/mol, XLogP of 3.59, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-[4-(2-methylpropoxy)phenyl]ethyl]-3-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111991152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).