2-[[2-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide

C23H40IN5O — CID 111755236

IUPAC2-[[2-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1CN1CCCCCC1)NCCN1CCOCC1.I
InChIInChI=1S/C23H39N5O.HI/c1-2-24-23(25-11-14-27-15-17-29-18-16-27)26-19-21-9-5-6-10-22(21)20-28-12-7-3-4-8-13-28;/h5-6,9-10H,2-4,7-8,11-20H2,1H3,(H2,24,25,26);1H
InChIKeyQFZVFVLQOSGPPK-UHFFFAOYSA-N
MW529.51 g/mol
LogP3.07
Rot. Bonds8

About 2-[[2-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide

2-[[2-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide (PubChem CID 111755236) has the molecular formula C23H40IN5O and a molecular weight of 529.51 g/mol. Its IUPAC name is 2-[[2-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[2-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
PubChem CID111755236
Molecular FormulaC23H40IN5O
Molecular Weight529.51 g/mol
Exact Mass529.23
IUPAC Name2-[[2-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1CN1CCCCCC1)NCCN1CCOCC1.I
InChIInChI=1S/C23H39N5O.HI/c1-2-24-23(25-11-14-27-15-17-29-18-16-27)26-19-21-9-5-6-10-22(21)20-28-12-7-3-4-8-13-28;/h5-6,9-10H,2-4,7-8,11-20H2,1H3,(H2,24,25,26);1H
InChIKeyQFZVFVLQOSGPPK-UHFFFAOYSA-N
XLogP3.07
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.51
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

1-ethyl-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111417236
1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111375740
1-butyl-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111151367
1-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416408
1-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 111373892
N-[2-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111375164
2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine
CID 71876082
1-ethyl-3-(2-ethylsulfonylethyl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111375760
1-(2-cyclopropylethyl)-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111604750
1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111374737
2-[[2-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111987858
1-tert-butyl-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 110966606

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide?
The IUPAC name of 2-[[2-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide (CID 111755236) is 2-[[2-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[2-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[2-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1CN1CCCCCC1)NCCN1CCOCC1.I.
What is the InChIKey of 2-[[2-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide?
The InChIKey is QFZVFVLQOSGPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O.HI/c1-2-24-23(25-11-14-27-15-17-29-18-16-27)26-19-21-9-5-6-10-22(21)20-28-12-7-3-4-8-13-28;/h5-6,9-10H,2-4,7-8,11-20H2,1H3,(H2,24,25,26);1H.
What are the key properties of 2-[[2-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide?
2-[[2-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide has a molecular weight of 529.51 g/mol, XLogP of 3.07, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111755236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).