1-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide

C19H33IN4 — CID 111126519

IUPAC1-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(CN2CCCCCC2)cc1)NC(C)C.I
InChIInChI=1S/C19H32N4.HI/c1-16(2)22-19(20-3)21-14-17-8-10-18(11-9-17)15-23-12-6-4-5-7-13-23;/h8-11,16H,4-7,12-15H2,1-3H3,(H2,20,21,22);1H
InChIKeyIRGSYPUEORSPCN-UHFFFAOYSA-N
MW444.41 g/mol
LogP3.75
Rot. Bonds5

About 1-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide

1-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide (PubChem CID 111126519) has the molecular formula C19H33IN4 and a molecular weight of 444.41 g/mol. Its IUPAC name is 1-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
PubChem CID111126519
Molecular FormulaC19H33IN4
Molecular Weight444.41 g/mol
Exact Mass444.17
IUPAC Name1-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(CN2CCCCCC2)cc1)NC(C)C.I
InChIInChI=1S/C19H32N4.HI/c1-16(2)22-19(20-3)21-14-17-8-10-18(11-9-17)15-23-12-6-4-5-7-13-23;/h8-11,16H,4-7,12-15H2,1-3H3,(H2,20,21,22);1H
InChIKeyIRGSYPUEORSPCN-UHFFFAOYSA-N
XLogP3.75
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.41
LogP ≤ 53.75
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-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-propan-2-ylguanidine;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-propan-2-yl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111125403
2-methyl-1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111411698
2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-prop-2-ynylguanidine;hydroiodide
CID 111411000
2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide
CID 111246706
2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111411282
1-[2-(4-ethylpiperazin-1-yl)propyl]-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111411430
N,N-dimethyl-4-[[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111411916
2-methyl-1-[[4-(piperidine-1-carbonyl)phenyl]methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111393978
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111605624
2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111394046
propan-2-yl 3-[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propanoate;hydroiodide
CID 111410966
1-[(4-chlorophenyl)methyl]-2-methyl-3-propan-2-ylguanidine
CID 111125183

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide?
The IUPAC name of 1-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide (CID 111126519) is 1-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide.
What is the SMILES notation for 1-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide?
The canonical SMILES for 1-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide is C/N=C(/NCc1ccc(CN2CCCCCC2)cc1)NC(C)C.I.
What is the InChIKey of 1-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide?
The InChIKey is IRGSYPUEORSPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4.HI/c1-16(2)22-19(20-3)21-14-17-8-10-18(11-9-17)15-23-12-6-4-5-7-13-23;/h8-11,16H,4-7,12-15H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide?
1-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide has a molecular weight of 444.41 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide is sourced from PubChem (CID 111126519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).