2-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-butylguanidine;hydroiodide

C19H33IN4 — CID 111087158

IUPAC2-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-butylguanidine;hydroiodide
SMILESCCCCN/C(N)=N/Cc1cccc(CN2CCCCCC2)c1.I
InChIInChI=1S/C19H32N4.HI/c1-2-3-11-21-19(20)22-15-17-9-8-10-18(14-17)16-23-12-6-4-5-7-13-23;/h8-10,14H,2-7,11-13,15-16H2,1H3,(H3,20,21,22);1H
InChIKeyPSQYQAIUOKTBMA-UHFFFAOYSA-N
MW444.41 g/mol
LogP3.88
Rot. Bonds7

About 2-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-butylguanidine;hydroiodide

2-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-butylguanidine;hydroiodide (PubChem CID 111087158) has the molecular formula C19H33IN4 and a molecular weight of 444.41 g/mol. Its IUPAC name is 2-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-butylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-butylguanidine;hydroiodide
PubChem CID111087158
Molecular FormulaC19H33IN4
Molecular Weight444.41 g/mol
Exact Mass444.17
IUPAC Name2-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-butylguanidine;hydroiodide
SMILESCCCCN/C(N)=N/Cc1cccc(CN2CCCCCC2)c1.I
InChIInChI=1S/C19H32N4.HI/c1-2-3-11-21-19(20)22-15-17-9-8-10-18(14-17)16-23-12-6-4-5-7-13-23;/h8-10,14H,2-7,11-13,15-16H2,1H3,(H3,20,21,22);1H
InChIKeyPSQYQAIUOKTBMA-UHFFFAOYSA-N
XLogP3.88
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.41
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}

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Related Compounds

1-butyl-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111036349
2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-1-propylguanidine;hydroiodide
CID 111036355
1-(3-ethoxypropyl)-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111036373
1-butyl-2-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]guanidine;hydroiodide
CID 111079172
2-[4-(4-benzylpiperazin-1-yl)butyl]-1-butylguanidine;hydroiodide
CID 111066778
2-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109473464
2-[(3,4-dimethoxyphenyl)methyl]-1-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111034792
2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111087122
1-hexyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine
CID 111052907
1-ethyl-3-hexyl-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111160860
2-benzyl-1-(5-pyrrolidin-1-ylpentyl)guanidine
CID 22500555
3-[[[amino(butylamino)methylidene]amino]methyl]-N-propylbenzamide
CID 111058612

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-butylguanidine;hydroiodide?
The IUPAC name of 2-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-butylguanidine;hydroiodide (CID 111087158) is 2-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-butylguanidine;hydroiodide.
What is the SMILES notation for 2-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-butylguanidine;hydroiodide?
The canonical SMILES for 2-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-butylguanidine;hydroiodide is CCCCN/C(N)=N/Cc1cccc(CN2CCCCCC2)c1.I.
What is the InChIKey of 2-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-butylguanidine;hydroiodide?
The InChIKey is PSQYQAIUOKTBMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4.HI/c1-2-3-11-21-19(20)22-15-17-9-8-10-18(14-17)16-23-12-6-4-5-7-13-23;/h8-10,14H,2-7,11-13,15-16H2,1H3,(H3,20,21,22);1H.
What are the key properties of 2-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-butylguanidine;hydroiodide?
2-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-butylguanidine;hydroiodide has a molecular weight of 444.41 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-butylguanidine;hydroiodide is sourced from PubChem (CID 111087158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).