1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine

C23H39N5O2 — CID 111374737

IUPAC1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1CN1CCOCC1)NCCCN1CCC(O)CC1
InChIInChI=1S/C23H39N5O2/c1-2-24-23(25-10-5-11-27-12-8-22(29)9-13-27)26-18-20-6-3-4-7-21(20)19-28-14-16-30-17-15-28/h3-4,6-7,22,29H,2,5,8-19H2,1H3,(H2,24,25,26)
InChIKeyVFISMWCRGLMJJM-UHFFFAOYSA-N
MW417.60 g/mol
LogP1.42
Rot. Bonds9

About 1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine

1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine (PubChem CID 111374737) has the molecular formula C23H39N5O2 and a molecular weight of 417.60 g/mol. Its IUPAC name is 1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
PubChem CID111374737
Molecular FormulaC23H39N5O2
Molecular Weight417.60 g/mol
Exact Mass417.31
IUPAC Name1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1CN1CCOCC1)NCCCN1CCC(O)CC1
InChIInChI=1S/C23H39N5O2/c1-2-24-23(25-10-5-11-27-12-8-22(29)9-13-27)26-18-20-6-3-4-7-21(20)19-28-14-16-30-17-15-28/h3-4,6-7,22,29H,2,5,8-19H2,1H3,(H2,24,25,26)
InChIKeyVFISMWCRGLMJJM-UHFFFAOYSA-N
XLogP1.42
TPSA72.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.60
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

1-butyl-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111151367
1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111375740
1-ethyl-3-[3-(4-methylpyrazol-1-yl)propyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111374844
1-(2-cyclopropylethyl)-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111604750
2-[[2-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111755236
1-ethyl-3-[4-(3-methylpiperidin-1-yl)butyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111375660
2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110971630
1-ethyl-3-(3-methoxypropyl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 110975941
1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111374004
1-[3-(diethylamino)propyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111374891
1-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 111373892
2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111577506

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine (CID 111374737) is 1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccccc1CN1CCOCC1)NCCCN1CCC(O)CC1.
What is the InChIKey of 1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is VFISMWCRGLMJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O2/c1-2-24-23(25-10-5-11-27-12-8-22(29)9-13-27)26-18-20-6-3-4-7-21(20)19-28-14-16-30-17-15-28/h3-4,6-7,22,29H,2,5,8-19H2,1H3,(H2,24,25,26).
What are the key properties of 1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine?
1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine has a molecular weight of 417.60 g/mol, XLogP of 1.42, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111374737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).