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

C21H38IN5O — CID 111314081

IUPAC1-ethyl-3-[2-(N-methylanilino)propyl]-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(C)N1CCOCC1)NCC(C)N(C)c1ccccc1.I
InChIInChI=1S/C21H37N5O.HI/c1-6-22-20(24-17-21(3,4)26-12-14-27-15-13-26)23-16-18(2)25(5)19-10-8-7-9-11-19;/h7-11,18H,6,12-17H2,1-5H3,(H2,22,23,24);1H
InChIKeyICNCBAFWWAWBDK-UHFFFAOYSA-N
MW503.47 g/mol
LogP2.80
Rot. Bonds8

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

1-ethyl-3-[2-(N-methylanilino)propyl]-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide (PubChem CID 111314081) has the molecular formula C21H38IN5O and a molecular weight of 503.47 g/mol. Its IUPAC name is 1-ethyl-3-[2-(N-methylanilino)propyl]-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(N-methylanilino)propyl]-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
PubChem CID111314081
Molecular FormulaC21H38IN5O
Molecular Weight503.47 g/mol
Exact Mass503.21
IUPAC Name1-ethyl-3-[2-(N-methylanilino)propyl]-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(C)N1CCOCC1)NCC(C)N(C)c1ccccc1.I
InChIInChI=1S/C21H37N5O.HI/c1-6-22-20(24-17-21(3,4)26-12-14-27-15-13-26)23-16-18(2)25(5)19-10-8-7-9-11-19;/h7-11,18H,6,12-17H2,1-5H3,(H2,22,23,24);1H
InChIKeyICNCBAFWWAWBDK-UHFFFAOYSA-N
XLogP2.80
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.47
LogP ≤ 52.80
H-Bond Donors ≤ 52
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-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111313373
1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111314474
1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111313813
1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111665690
1-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111284840
1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111314931
1-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)-3-[(2-phenylcyclopropyl)methyl]guanidine
CID 111558613
1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111312707
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111315446
1-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine
CID 111313922
1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111305053
1-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)-3-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111966292

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(N-methylanilino)propyl]-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(N-methylanilino)propyl]-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide (CID 111314081) is 1-ethyl-3-[2-(N-methylanilino)propyl]-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(N-methylanilino)propyl]-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(N-methylanilino)propyl]-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide is CCN/C(=N\CC(C)(C)N1CCOCC1)NCC(C)N(C)c1ccccc1.I.
What is the InChIKey of 1-ethyl-3-[2-(N-methylanilino)propyl]-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide?
The InChIKey is ICNCBAFWWAWBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5O.HI/c1-6-22-20(24-17-21(3,4)26-12-14-27-15-13-26)23-16-18(2)25(5)19-10-8-7-9-11-19;/h7-11,18H,6,12-17H2,1-5H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-3-[2-(N-methylanilino)propyl]-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide?
1-ethyl-3-[2-(N-methylanilino)propyl]-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide has a molecular weight of 503.47 g/mol, XLogP of 2.80, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(N-methylanilino)propyl]-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111314081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).