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

C24H35IN4O2 — CID 111665551

IUPAC1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(CN2CCOCC2)c1)NCCC(O)c1ccccc1.I
InChIInChI=1S/C24H34N4O2.HI/c1-2-25-24(26-12-11-23(29)22-9-4-3-5-10-22)27-18-20-7-6-8-21(17-20)19-28-13-15-30-16-14-28;/h3-10,17,23,29H,2,11-16,18-19H2,1H3,(H2,25,26,27);1H
InChIKeyRFESBVLLRLYRMN-UHFFFAOYSA-N
MW538.47 g/mol
LogP3.32
Rot. Bonds9

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

1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111665551) has the molecular formula C24H35IN4O2 and a molecular weight of 538.47 g/mol. Its IUPAC name is 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111665551
Molecular FormulaC24H35IN4O2
Molecular Weight538.47 g/mol
Exact Mass538.18
IUPAC Name1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(CN2CCOCC2)c1)NCCC(O)c1ccccc1.I
InChIInChI=1S/C24H34N4O2.HI/c1-2-25-24(26-12-11-23(29)22-9-4-3-5-10-22)27-18-20-7-6-8-21(17-20)19-28-13-15-30-16-14-28;/h3-10,17,23,29H,2,11-16,18-19H2,1H3,(H2,25,26,27);1H
InChIKeyRFESBVLLRLYRMN-UHFFFAOYSA-N
XLogP3.32
TPSA69.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.47
LogP ≤ 53.32
H-Bond Donors ≤ 53
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-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-propylguanidine
CID 111227205
1-ethyl-3-(2-morpholin-4-ylethyl)-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111188097
1-ethyl-3-hexyl-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111160860
1-ethyl-3-(2-methylsulfanylethyl)-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111346159
1-ethyl-3-(3-methoxypropyl)-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110973252
1-tert-butyl-3-ethyl-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 110964269
1-ethyl-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111193149
1-ethyl-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111193150
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111406934
2-[(3-ethoxyphenyl)methyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide
CID 111665453
2-benzyl-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 110953547
1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine
CID 111665814

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111665551) is 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(CN2CCOCC2)c1)NCCC(O)c1ccccc1.I.
What is the InChIKey of 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is RFESBVLLRLYRMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O2.HI/c1-2-25-24(26-12-11-23(29)22-9-4-3-5-10-22)27-18-20-7-6-8-21(17-20)19-28-13-15-30-16-14-28;/h3-10,17,23,29H,2,11-16,18-19H2,1H3,(H2,25,26,27);1H.
What are the key properties of 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 538.47 g/mol, XLogP of 3.32, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111665551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).