N'-[[2-(azepan-1-ylmethyl)phenyl]methyl]morpholine-4-carboximidamide;hydroiodide

C19H31IN4O — CID 111802643

IUPACN'-[[2-(azepan-1-ylmethyl)phenyl]methyl]morpholine-4-carboximidamide;hydroiodide
SMILESI.N/C(=N\Cc1ccccc1CN1CCCCCC1)N1CCOCC1
InChIInChI=1S/C19H30N4O.HI/c20-19(23-11-13-24-14-12-23)21-15-17-7-3-4-8-18(17)16-22-9-5-1-2-6-10-22;/h3-4,7-8H,1-2,5-6,9-16H2,(H2,20,21);1H
InChIKeyXOYYGMUFLCARSQ-UHFFFAOYSA-N
MW458.39 g/mol
LogP2.83
Rot. Bonds4

About N'-[[2-(azepan-1-ylmethyl)phenyl]methyl]morpholine-4-carboximidamide;hydroiodide

N'-[[2-(azepan-1-ylmethyl)phenyl]methyl]morpholine-4-carboximidamide;hydroiodide (PubChem CID 111802643) has the molecular formula C19H31IN4O and a molecular weight of 458.39 g/mol. Its IUPAC name is N'-[[2-(azepan-1-ylmethyl)phenyl]methyl]morpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[[2-(azepan-1-ylmethyl)phenyl]methyl]morpholine-4-carboximidamide;hydroiodide
PubChem CID111802643
Molecular FormulaC19H31IN4O
Molecular Weight458.39 g/mol
Exact Mass458.15
IUPAC NameN'-[[2-(azepan-1-ylmethyl)phenyl]methyl]morpholine-4-carboximidamide;hydroiodide
SMILESI.N/C(=N\Cc1ccccc1CN1CCCCCC1)N1CCOCC1
InChIInChI=1S/C19H30N4O.HI/c20-19(23-11-13-24-14-12-23)21-15-17-7-3-4-8-18(17)16-22-9-5-1-2-6-10-22;/h3-4,7-8H,1-2,5-6,9-16H2,(H2,20,21);1H
InChIKeyXOYYGMUFLCARSQ-UHFFFAOYSA-N
XLogP2.83
TPSA54.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.39
LogP ≤ 52.83
H-Bond Donors ≤ 51
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 N'-[[2-(azepan-1-ylmethyl)phenyl]methyl]morpholine-4-carboximidamide;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

N'-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]morpholine-4-carboximidamide
CID 111053453
N'-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]morpholine-4-carboximidamide
CID 111047450
N'-[[2-(hydroxymethyl)phenyl]methyl]morpholine-4-carboximidamide;hydroiodide
CID 111077296
N'-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]morpholine-4-carboximidamide;hydroiodide
CID 111077954
N'-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide
CID 110028826
N'-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 110028825
N'-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111084138
N'-[[2-(hydroxymethyl)phenyl]methyl]piperidine-1-carboximidamide
CID 111077355
N'-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]piperidine-1-carboximidamide
CID 111084139
N'-[[2-(methoxymethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111053986
2-[[2-(azocan-1-ylmethyl)phenyl]methyl]guanidine sulfate
CID 20980716
1-tert-butyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111033230

Frequently Asked Questions

What is the IUPAC name of N'-[[2-(azepan-1-ylmethyl)phenyl]methyl]morpholine-4-carboximidamide;hydroiodide?
The IUPAC name of N'-[[2-(azepan-1-ylmethyl)phenyl]methyl]morpholine-4-carboximidamide;hydroiodide (CID 111802643) is N'-[[2-(azepan-1-ylmethyl)phenyl]methyl]morpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[[2-(azepan-1-ylmethyl)phenyl]methyl]morpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for N'-[[2-(azepan-1-ylmethyl)phenyl]methyl]morpholine-4-carboximidamide;hydroiodide is I.N/C(=N\Cc1ccccc1CN1CCCCCC1)N1CCOCC1.
What is the InChIKey of N'-[[2-(azepan-1-ylmethyl)phenyl]methyl]morpholine-4-carboximidamide;hydroiodide?
The InChIKey is XOYYGMUFLCARSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O.HI/c20-19(23-11-13-24-14-12-23)21-15-17-7-3-4-8-18(17)16-22-9-5-1-2-6-10-22;/h3-4,7-8H,1-2,5-6,9-16H2,(H2,20,21);1H.
What are the key properties of N'-[[2-(azepan-1-ylmethyl)phenyl]methyl]morpholine-4-carboximidamide;hydroiodide?
N'-[[2-(azepan-1-ylmethyl)phenyl]methyl]morpholine-4-carboximidamide;hydroiodide has a molecular weight of 458.39 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[2-(azepan-1-ylmethyl)phenyl]methyl]morpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 111802643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).