1-[(2-methoxy-4-pyridinyl)methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide

C19H27IN4O — CID 111171902

IUPAC1-[(2-methoxy-4-pyridinyl)methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
SMILESC/N=C(/NCc1ccnc(OC)c1)NC(C)CCc1ccccc1.I
InChIInChI=1S/C19H26N4O.HI/c1-15(9-10-16-7-5-4-6-8-16)23-19(20-2)22-14-17-11-12-21-18(13-17)24-3;/h4-8,11-13,15H,9-10,14H2,1-3H3,(H2,20,22,23);1H
InChIKeyNJDQIOJPSYNWDF-UHFFFAOYSA-N
MW454.36 g/mol
LogP3.39
Rot. Bonds7

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

1-[(2-methoxy-4-pyridinyl)methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide (PubChem CID 111171902) has the molecular formula C19H27IN4O and a molecular weight of 454.36 g/mol. Its IUPAC name is 1-[(2-methoxy-4-pyridinyl)methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2-methoxy-4-pyridinyl)methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
PubChem CID111171902
Molecular FormulaC19H27IN4O
Molecular Weight454.36 g/mol
Exact Mass454.12
IUPAC Name1-[(2-methoxy-4-pyridinyl)methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
SMILESC/N=C(/NCc1ccnc(OC)c1)NC(C)CCc1ccccc1.I
InChIInChI=1S/C19H26N4O.HI/c1-15(9-10-16-7-5-4-6-8-16)23-19(20-2)22-14-17-11-12-21-18(13-17)24-3;/h4-8,11-13,15H,9-10,14H2,1-3H3,(H2,20,22,23);1H
InChIKeyNJDQIOJPSYNWDF-UHFFFAOYSA-N
XLogP3.39
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.36
LogP ≤ 53.39
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 1-[(2-methoxy-4-pyridinyl)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-[(2-methoxy-4-pyridinyl)methyl]-3-(4-phenylbutan-2-yl)urea
CID 42891763
1-[(2-methoxy-4-pyridinyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111002774
2-methyl-1-(4-phenylbutan-2-yl)-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111171712
1-[3-[benzyl(methyl)amino]butyl]-3-[(2-methoxy-4-pyridinyl)methyl]-2-methylguanidine
CID 111719214
1-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111172132
1-[2-(2-methoxyphenoxy)propyl]-3-[(2-methoxy-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111682605
1-[(2-methoxy-4-pyridinyl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111228262
1-benzyl-3-[(2-ethoxy-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 110952173
2-[3-[[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111761648
1-[(2-ethoxy-4-pyridinyl)methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111125868
1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine
CID 111172215
1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111172490

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methoxy-4-pyridinyl)methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide?
The IUPAC name of 1-[(2-methoxy-4-pyridinyl)methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide (CID 111171902) is 1-[(2-methoxy-4-pyridinyl)methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(2-methoxy-4-pyridinyl)methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide?
The canonical SMILES for 1-[(2-methoxy-4-pyridinyl)methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide is C/N=C(/NCc1ccnc(OC)c1)NC(C)CCc1ccccc1.I.
What is the InChIKey of 1-[(2-methoxy-4-pyridinyl)methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide?
The InChIKey is NJDQIOJPSYNWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O.HI/c1-15(9-10-16-7-5-4-6-8-16)23-19(20-2)22-14-17-11-12-21-18(13-17)24-3;/h4-8,11-13,15H,9-10,14H2,1-3H3,(H2,20,22,23);1H.
What are the key properties of 1-[(2-methoxy-4-pyridinyl)methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide?
1-[(2-methoxy-4-pyridinyl)methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide has a molecular weight of 454.36 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methoxy-4-pyridinyl)methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide is sourced from PubChem (CID 111171902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).