1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide

C22H38IN5O — CID 111909800

IUPAC1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C(C)C)N1CCOCC1)NC1CCN(c2ccccc2)C1.I
InChIInChI=1S/C22H37N5O.HI/c1-4-23-22(24-16-21(18(2)3)26-12-14-28-15-13-26)25-19-10-11-27(17-19)20-8-6-5-7-9-20;/h5-9,18-19,21H,4,10-17H2,1-3H3,(H2,23,24,25);1H
InChIKeyOIVZYSBDXFTTNX-UHFFFAOYSA-N
MW515.48 g/mol
LogP2.80
Rot. Bonds7

About 1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide

1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide (PubChem CID 111909800) has the molecular formula C22H38IN5O and a molecular weight of 515.48 g/mol. Its IUPAC name is 1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
PubChem CID111909800
Molecular FormulaC22H38IN5O
Molecular Weight515.48 g/mol
Exact Mass515.21
IUPAC Name1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C(C)C)N1CCOCC1)NC1CCN(c2ccccc2)C1.I
InChIInChI=1S/C22H37N5O.HI/c1-4-23-22(24-16-21(18(2)3)26-12-14-28-15-13-26)25-19-10-11-27(17-19)20-8-6-5-7-9-20;/h5-9,18-19,21H,4,10-17H2,1-3H3,(H2,23,24,25);1H
InChIKeyOIVZYSBDXFTTNX-UHFFFAOYSA-N
XLogP2.80
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.48
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-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine
CID 111918179
1-cyclohexyl-3-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 110959191
2-benzyl-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111908886
2-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111910128
1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111915171
N-[2-[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111910648
1-ethyl-2-(2-methoxyethyl)-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111910668
1-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111909506
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine
CID 111922149
1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 111021701
1-cyclopropyl-3-ethyl-2-(2-morpholin-4-yl-2-phenylethyl)guanidine
CID 110988168
1-ethyl-3-(1-phenylpyrrolidin-3-yl)-2-(2-thiophen-2-ylethyl)guanidine
CID 111909833

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide (CID 111909800) is 1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide is CCN/C(=N\CC(C(C)C)N1CCOCC1)NC1CCN(c2ccccc2)C1.I.
What is the InChIKey of 1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide?
The InChIKey is OIVZYSBDXFTTNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O.HI/c1-4-23-22(24-16-21(18(2)3)26-12-14-28-15-13-26)25-19-10-11-27(17-19)20-8-6-5-7-9-20;/h5-9,18-19,21H,4,10-17H2,1-3H3,(H2,23,24,25);1H.
What are the key properties of 1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide?
1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide has a molecular weight of 515.48 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide is sourced from PubChem (CID 111909800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).