1-[3-(azepan-1-yl)propyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide

C18H30IN5O2 — CID 111325117

IUPAC1-[3-(azepan-1-yl)propyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCN1CCCCCC1)NCc1ccccc1[N+](=O)[O-].I
InChIInChI=1S/C18H29N5O2.HI/c1-19-18(20-11-8-14-22-12-6-2-3-7-13-22)21-15-16-9-4-5-10-17(16)23(24)25;/h4-5,9-10H,2-3,6-8,11-15H2,1H3,(H2,19,20,21);1H
InChIKeyXMIZZXXEUZDVJZ-UHFFFAOYSA-N
MW475.38 g/mol
LogP3.14
Rot. Bonds7

About 1-[3-(azepan-1-yl)propyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide

1-[3-(azepan-1-yl)propyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide (PubChem CID 111325117) has the molecular formula C18H30IN5O2 and a molecular weight of 475.38 g/mol. Its IUPAC name is 1-[3-(azepan-1-yl)propyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(azepan-1-yl)propyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide
PubChem CID111325117
Molecular FormulaC18H30IN5O2
Molecular Weight475.38 g/mol
Exact Mass475.14
IUPAC Name1-[3-(azepan-1-yl)propyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCN1CCCCCC1)NCc1ccccc1[N+](=O)[O-].I
InChIInChI=1S/C18H29N5O2.HI/c1-19-18(20-11-8-14-22-12-6-2-3-7-13-22)21-15-16-9-4-5-10-17(16)23(24)25;/h4-5,9-10H,2-3,6-8,11-15H2,1H3,(H2,19,20,21);1H
InChIKeyXMIZZXXEUZDVJZ-UHFFFAOYSA-N
XLogP3.14
TPSA82.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.38
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[(2-nitrophenyl)methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111411684
2-methyl-1-[(2-nitrophenyl)methyl]-3-propylguanidine;hydroiodide
CID 111227368
1-[3-(azepan-1-yl)propyl]-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111325194
1-(3-cyclopentylpropyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
CID 111946377
1-[3-(azepan-1-yl)propyl]-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine
CID 111324506
N-[(2-nitrophenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 28658227
1-[3-(azepan-1-yl)propyl]-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111324778
2-methyl-1-[(2-nitrophenyl)methyl]-3-(3-phenylpropyl)guanidine
CID 111199548
1-(3-methoxypropyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
CID 110975271
1-(3-ethoxypropyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 111223882
1-(4-ethoxybutyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
CID 111943881
1-(3-butoxypropyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
CID 111240039

Frequently Asked Questions

What is the IUPAC name of 1-[3-(azepan-1-yl)propyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[3-(azepan-1-yl)propyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide (CID 111325117) is 1-[3-(azepan-1-yl)propyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(azepan-1-yl)propyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[3-(azepan-1-yl)propyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide is C/N=C(/NCCCN1CCCCCC1)NCc1ccccc1[N+](=O)[O-].I.
What is the InChIKey of 1-[3-(azepan-1-yl)propyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide?
The InChIKey is XMIZZXXEUZDVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O2.HI/c1-19-18(20-11-8-14-22-12-6-2-3-7-13-22)21-15-16-9-4-5-10-17(16)23(24)25;/h4-5,9-10H,2-3,6-8,11-15H2,1H3,(H2,19,20,21);1H.
What are the key properties of 1-[3-(azepan-1-yl)propyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide?
1-[3-(azepan-1-yl)propyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide has a molecular weight of 475.38 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(azepan-1-yl)propyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111325117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).