1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine

C25H36N4O2 — CID 110971619

IUPAC1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1COCc1ccccc1)NCCCN1CCOCC1
InChIInChI=1S/C25H36N4O2/c1-2-26-25(27-13-8-14-29-15-17-30-18-16-29)28-19-23-11-6-7-12-24(23)21-31-20-22-9-4-3-5-10-22/h3-7,9-12H,2,8,13-21H2,1H3,(H2,26,27,28)
InChIKeyWWBDUWUGVFDRCD-UHFFFAOYSA-N
MW424.59 g/mol
LogP3.18
Rot. Bonds11

About 1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine

1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine (PubChem CID 110971619) has the molecular formula C25H36N4O2 and a molecular weight of 424.59 g/mol. Its IUPAC name is 1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine
PubChem CID110971619
Molecular FormulaC25H36N4O2
Molecular Weight424.59 g/mol
Exact Mass424.28
IUPAC Name1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1COCc1ccccc1)NCCCN1CCOCC1
InChIInChI=1S/C25H36N4O2/c1-2-26-25(27-13-8-14-29-15-17-30-18-16-29)28-19-23-11-6-7-12-24(23)21-31-20-22-9-4-3-5-10-22/h3-7,9-12H,2,8,13-21H2,1H3,(H2,26,27,28)
InChIKeyWWBDUWUGVFDRCD-UHFFFAOYSA-N
XLogP3.18
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 53.18
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'}

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Related Compounds

2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110971630
2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine
CID 71876082
2-benzyl-1-ethyl-3-(4-morpholin-4-ylbutyl)guanidine
CID 110952780
1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine
CID 111315710
2-benzyl-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine
CID 110953548
1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111374737
1-ethyl-3-(3-morpholin-4-ylpropyl)-2-(3-phenylpropyl)guanidine
CID 110972271
1-(3-ethoxypropyl)-3-ethyl-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111224826
1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 110973055
1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111375740
2-[(2-chlorophenyl)methyl]-1-ethyl-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111174210
2-benzyl-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 110953547

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine (CID 110971619) is 1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccccc1COCc1ccccc1)NCCCN1CCOCC1.
What is the InChIKey of 1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine?
The InChIKey is WWBDUWUGVFDRCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O2/c1-2-26-25(27-13-8-14-29-15-17-30-18-16-29)28-19-23-11-6-7-12-24(23)21-31-20-22-9-4-3-5-10-22/h3-7,9-12H,2,8,13-21H2,1H3,(H2,26,27,28).
What are the key properties of 1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine?
1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine has a molecular weight of 424.59 g/mol, XLogP of 3.18, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 110971619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).