2-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide

C23H40IN5O — CID 111077966

IUPAC2-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESCN(Cc1ccccc1C/N=C(\N)NCCCN1CCOCC1)C1CCCCC1.I
InChIInChI=1S/C23H39N5O.HI/c1-27(22-10-3-2-4-11-22)19-21-9-6-5-8-20(21)18-26-23(24)25-12-7-13-28-14-16-29-17-15-28;/h5-6,8-9,22H,2-4,7,10-19H2,1H3,(H3,24,25,26);1H
InChIKeyBFZZVUYFDNQHHE-UHFFFAOYSA-N
MW529.51 g/mol
LogP3.20
Rot. Bonds9

About 2-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide

2-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide (PubChem CID 111077966) has the molecular formula C23H40IN5O and a molecular weight of 529.51 g/mol. Its IUPAC name is 2-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
PubChem CID111077966
Molecular FormulaC23H40IN5O
Molecular Weight529.51 g/mol
Exact Mass529.23
IUPAC Name2-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESCN(Cc1ccccc1C/N=C(\N)NCCCN1CCOCC1)C1CCCCC1.I
InChIInChI=1S/C23H39N5O.HI/c1-27(22-10-3-2-4-11-22)19-21-9-6-5-8-20(21)18-26-23(24)25-12-7-13-28-14-16-29-17-15-28;/h5-6,8-9,22H,2-4,7,10-19H2,1H3,(H3,24,25,26);1H
InChIKeyBFZZVUYFDNQHHE-UHFFFAOYSA-N
XLogP3.20
TPSA66.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.51
LogP ≤ 53.20
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'}

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Related Compounds

N'-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]morpholine-4-carboximidamide;hydroiodide
CID 111077954
2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111039747
1-[2-[cyclopentyl(methyl)amino]ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111804104
2-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-1-propan-2-ylguanidine
CID 111077965
1-tert-butyl-2-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]guanidine
CID 111077961
2-[[2-(2-methylpropoxy)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111074543
2-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111099575
1-(3-morpholin-4-ylpropyl)-2-[(2-pyrazol-1-ylphenyl)methyl]guanidine
CID 111074475
2-[2-(N-methylanilino)propyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111056428
1-[2-[cyclopentyl(methyl)amino]ethyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111839338
1-(3-morpholin-4-ylpropyl)-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111050553
1-cyclopentyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 47086552

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide (CID 111077966) is 2-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide is CN(Cc1ccccc1C/N=C(\N)NCCCN1CCOCC1)C1CCCCC1.I.
What is the InChIKey of 2-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
The InChIKey is BFZZVUYFDNQHHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O.HI/c1-27(22-10-3-2-4-11-22)19-21-9-6-5-8-20(21)18-26-23(24)25-12-7-13-28-14-16-29-17-15-28;/h5-6,8-9,22H,2-4,7,10-19H2,1H3,(H3,24,25,26);1H.
What are the key properties of 2-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
2-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide has a molecular weight of 529.51 g/mol, XLogP of 3.20, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111077966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).