1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methylguanidine;hydroiodide

C20H33IN6O — CID 111280802

IUPAC1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCn1nc(C)cc1C)NCc1ccc(NCCOC)cc1.I
InChIInChI=1S/C20H32N6O.HI/c1-16-14-17(2)26(25-16)12-5-10-23-20(21-3)24-15-18-6-8-19(9-7-18)22-11-13-27-4;/h6-9,14,22H,5,10-13,15H2,1-4H3,(H2,21,23,24);1H
InChIKeyORTFZIXCSUSSBD-UHFFFAOYSA-N
MW500.43 g/mol
LogP2.93
Rot. Bonds10

About 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methylguanidine;hydroiodide

1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 111280802) has the molecular formula C20H33IN6O and a molecular weight of 500.43 g/mol. Its IUPAC name is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methylguanidine;hydroiodide
PubChem CID111280802
Molecular FormulaC20H33IN6O
Molecular Weight500.43 g/mol
Exact Mass500.18
IUPAC Name1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCn1nc(C)cc1C)NCc1ccc(NCCOC)cc1.I
InChIInChI=1S/C20H32N6O.HI/c1-16-14-17(2)26(25-16)12-5-10-23-20(21-3)24-15-18-6-8-19(9-7-18)22-11-13-27-4;/h6-9,14,22H,5,10-13,15H2,1-4H3,(H2,21,23,24);1H
InChIKeyORTFZIXCSUSSBD-UHFFFAOYSA-N
XLogP2.93
TPSA75.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.43
LogP ≤ 52.93
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'}

Analyze 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methylguanidine;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

methyl N-[4-[[[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate
CID 111279091
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110975431
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(3-methoxy-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111278356
1,3-bis[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111278100
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111280961
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine
CID 111280455
4-[[[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide
CID 111277887
1-butyl-3-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methylguanidine
CID 111151278
N-[4-[[[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylpropanamide
CID 111279213
1-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111629077
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[3-(4-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide
CID 111278774
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111278060

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methylguanidine;hydroiodide (CID 111280802) is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCCn1nc(C)cc1C)NCc1ccc(NCCOC)cc1.I.
What is the InChIKey of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methylguanidine;hydroiodide?
The InChIKey is ORTFZIXCSUSSBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N6O.HI/c1-16-14-17(2)26(25-16)12-5-10-23-20(21-3)24-15-18-6-8-19(9-7-18)22-11-13-27-4;/h6-9,14,22H,5,10-13,15H2,1-4H3,(H2,21,23,24);1H.
What are the key properties of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methylguanidine;hydroiodide?
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 500.43 g/mol, XLogP of 2.93, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111280802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).