1-ethyl-2-(2-methyl-3-morpholin-4-ylpropyl)-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide

C20H42IN5O — CID 111839194

IUPAC1-ethyl-2-(2-methyl-3-morpholin-4-ylpropyl)-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)CN1CCOCC1)NCCCN1CCCCC1C.I
InChIInChI=1S/C20H41N5O.HI/c1-4-21-20(22-9-7-11-25-10-6-5-8-19(25)3)23-16-18(2)17-24-12-14-26-15-13-24;/h18-19H,4-17H2,1-3H3,(H2,21,22,23);1H
InChIKeyJEMRNYFXRBAEJS-UHFFFAOYSA-N
MW495.49 g/mol
LogP2.39
Rot. Bonds9

About 1-ethyl-2-(2-methyl-3-morpholin-4-ylpropyl)-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide

1-ethyl-2-(2-methyl-3-morpholin-4-ylpropyl)-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111839194) has the molecular formula C20H42IN5O and a molecular weight of 495.49 g/mol. Its IUPAC name is 1-ethyl-2-(2-methyl-3-morpholin-4-ylpropyl)-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(2-methyl-3-morpholin-4-ylpropyl)-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
PubChem CID111839194
Molecular FormulaC20H42IN5O
Molecular Weight495.49 g/mol
Exact Mass495.24
IUPAC Name1-ethyl-2-(2-methyl-3-morpholin-4-ylpropyl)-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)CN1CCOCC1)NCCCN1CCCCC1C.I
InChIInChI=1S/C20H41N5O.HI/c1-4-21-20(22-9-7-11-25-10-6-5-8-19(25)3)23-16-18(2)17-24-12-14-26-15-13-24;/h18-19H,4-17H2,1-3H3,(H2,21,22,23);1H
InChIKeyJEMRNYFXRBAEJS-UHFFFAOYSA-N
XLogP2.39
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.49
LogP ≤ 52.39
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111370148
1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111657779
1-ethyl-2-[2-(3-methylmorpholin-4-yl)propyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111839177
1-ethyl-2-(2-methyl-3-morpholin-4-ylpropyl)-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111840470
1-ethyl-2-[4-(2-methylpiperidin-1-yl)butyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111187646
1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111371426
1-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine
CID 111314112
2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111032973
1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]-2-[(4-methylsulfonyloxan-4-yl)methyl]guanidine
CID 111797036
2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-(2-morpholin-4-ylethyl)guanidine
CID 111032974
1-ethyl-2-[2-(2-methylpiperidin-1-yl)propyl]-3-(2-morpholin-4-ylethyl)guanidine
CID 111187385
2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111371374

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-methyl-3-morpholin-4-ylpropyl)-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(2-methyl-3-morpholin-4-ylpropyl)-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide (CID 111839194) is 1-ethyl-2-(2-methyl-3-morpholin-4-ylpropyl)-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(2-methyl-3-morpholin-4-ylpropyl)-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(2-methyl-3-morpholin-4-ylpropyl)-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CC(C)CN1CCOCC1)NCCCN1CCCCC1C.I.
What is the InChIKey of 1-ethyl-2-(2-methyl-3-morpholin-4-ylpropyl)-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is JEMRNYFXRBAEJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H41N5O.HI/c1-4-21-20(22-9-7-11-25-10-6-5-8-19(25)3)23-16-18(2)17-24-12-14-26-15-13-24;/h18-19H,4-17H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-2-(2-methyl-3-morpholin-4-ylpropyl)-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
1-ethyl-2-(2-methyl-3-morpholin-4-ylpropyl)-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 495.49 g/mol, XLogP of 2.39, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-methyl-3-morpholin-4-ylpropyl)-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111839194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).