1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine

C25H43N5O2 — CID 111658166

IUPAC1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(CN2CCCC(C)C2)cc1)NCC(C)(O)CN1CCOCC1
InChIInChI=1S/C25H43N5O2/c1-4-26-24(28-19-25(3,31)20-29-12-14-32-15-13-29)27-16-22-7-9-23(10-8-22)18-30-11-5-6-21(2)17-30/h7-10,21,31H,4-6,11-20H2,1-3H3,(H2,26,27,28)
InChIKeyTVBKDXDTNSSHGZ-UHFFFAOYSA-N
MW445.65 g/mol
LogP2.06
Rot. Bonds9

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

1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine (PubChem CID 111658166) has the molecular formula C25H43N5O2 and a molecular weight of 445.65 g/mol. Its IUPAC name is 1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
PubChem CID111658166
Molecular FormulaC25H43N5O2
Molecular Weight445.65 g/mol
Exact Mass445.34
IUPAC Name1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(CN2CCCC(C)C2)cc1)NCC(C)(O)CN1CCOCC1
InChIInChI=1S/C25H43N5O2/c1-4-26-24(28-19-25(3,31)20-29-12-14-32-15-13-29)27-16-22-7-9-23(10-8-22)18-30-11-5-6-21(2)17-30/h7-10,21,31H,4-6,11-20H2,1-3H3,(H2,26,27,28)
InChIKeyTVBKDXDTNSSHGZ-UHFFFAOYSA-N
XLogP2.06
TPSA72.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.65
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111657280
2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111658095
2-[[4-[cyclohexyl(methyl)amino]phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine
CID 111658686
1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine
CID 111658040
1-ethyl-2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-prop-2-enylguanidine
CID 110979553
2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine
CID 111658636
methyl N-[4-[[[ethylamino-[(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)amino]methylidene]amino]methyl]phenyl]carbamate;hydroiodide
CID 111657355
N,N-diethyl-4-[[[ethylamino-[(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111658993
2-[[2-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111987858
2-[[N-ethyl-N'-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365784
1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[2-(3-methylpiperidin-1-yl)ethyl]guanidine
CID 111658122
2-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111658913

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine (CID 111658166) is 1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(CN2CCCC(C)C2)cc1)NCC(C)(O)CN1CCOCC1.
What is the InChIKey of 1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine?
The InChIKey is TVBKDXDTNSSHGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43N5O2/c1-4-26-24(28-19-25(3,31)20-29-12-14-32-15-13-29)27-16-22-7-9-23(10-8-22)18-30-11-5-6-21(2)17-30/h7-10,21,31H,4-6,11-20H2,1-3H3,(H2,26,27,28).
What are the key properties of 1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine?
1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine has a molecular weight of 445.65 g/mol, XLogP of 2.06, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine is sourced from PubChem (CID 111658166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).