1-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide

C22H33IN4 — CID 111172132

IUPAC1-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
SMILESC/N=C(/NCc1cccc(CN(C)C)c1)NC(C)CCc1ccccc1.I
InChIInChI=1S/C22H32N4.HI/c1-18(13-14-19-9-6-5-7-10-19)25-22(23-2)24-16-20-11-8-12-21(15-20)17-26(3)4;/h5-12,15,18H,13-14,16-17H2,1-4H3,(H2,23,24,25);1H
InChIKeyJNYYDQSTETWNLF-UHFFFAOYSA-N
MW480.44 g/mol
LogP4.05
Rot. Bonds8

About 1-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide

1-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide (PubChem CID 111172132) has the molecular formula C22H33IN4 and a molecular weight of 480.44 g/mol. Its IUPAC name is 1-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
PubChem CID111172132
Molecular FormulaC22H33IN4
Molecular Weight480.44 g/mol
Exact Mass480.17
IUPAC Name1-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
SMILESC/N=C(/NCc1cccc(CN(C)C)c1)NC(C)CCc1ccccc1.I
InChIInChI=1S/C22H32N4.HI/c1-18(13-14-19-9-6-5-7-10-19)25-22(23-2)24-16-20-11-8-12-21(15-20)17-26(3)4;/h5-12,15,18H,13-14,16-17H2,1-4H3,(H2,23,24,25);1H
InChIKeyJNYYDQSTETWNLF-UHFFFAOYSA-N
XLogP4.05
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.44
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 1-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)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-[5-(diethylamino)pentan-2-yl]-3-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 110999062
1-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111342226
2-methyl-1-[[3-(methylsulfamoyl)phenyl]methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111172500
1-butan-2-yl-3-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 110943145
1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111172490
1-[(2-methoxy-4-pyridinyl)methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111171902
2-[3-[[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111761648
1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111247310
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine
CID 111171683
4-[[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111172270
1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111792842
1-[[3-(dimethylamino)phenyl]methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide
CID 111204581

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide?
The IUPAC name of 1-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide (CID 111172132) is 1-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide?
The canonical SMILES for 1-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide is C/N=C(/NCc1cccc(CN(C)C)c1)NC(C)CCc1ccccc1.I.
What is the InChIKey of 1-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide?
The InChIKey is JNYYDQSTETWNLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4.HI/c1-18(13-14-19-9-6-5-7-10-19)25-22(23-2)24-16-20-11-8-12-21(15-20)17-26(3)4;/h5-12,15,18H,13-14,16-17H2,1-4H3,(H2,23,24,25);1H.
What are the key properties of 1-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide?
1-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide has a molecular weight of 480.44 g/mol, XLogP of 4.05, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide is sourced from PubChem (CID 111172132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).