1-(2-anilino-3-methylbutyl)-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide

C20H34IN5O — CID 111929022

IUPAC1-(2-anilino-3-methylbutyl)-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(=O)N1CCCC1)NCC(Nc1ccccc1)C(C)C.I
InChIInChI=1S/C20H33N5O.HI/c1-4-21-20(23-15-19(26)25-12-8-9-13-25)22-14-18(16(2)3)24-17-10-6-5-7-11-17;/h5-7,10-11,16,18,24H,4,8-9,12-15H2,1-3H3,(H2,21,22,23);1H
InChIKeyPJLLAUDPDGNNSE-UHFFFAOYSA-N
MW487.43 g/mol
LogP2.92
Rot. Bonds8

About 1-(2-anilino-3-methylbutyl)-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide

1-(2-anilino-3-methylbutyl)-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide (PubChem CID 111929022) has the molecular formula C20H34IN5O and a molecular weight of 487.43 g/mol. Its IUPAC name is 1-(2-anilino-3-methylbutyl)-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-anilino-3-methylbutyl)-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
PubChem CID111929022
Molecular FormulaC20H34IN5O
Molecular Weight487.43 g/mol
Exact Mass487.18
IUPAC Name1-(2-anilino-3-methylbutyl)-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(=O)N1CCCC1)NCC(Nc1ccccc1)C(C)C.I
InChIInChI=1S/C20H33N5O.HI/c1-4-21-20(23-15-19(26)25-12-8-9-13-25)22-14-18(16(2)3)24-17-10-6-5-7-11-17;/h5-7,10-11,16,18,24H,4,8-9,12-15H2,1-3H3,(H2,21,22,23);1H
InChIKeyPJLLAUDPDGNNSE-UHFFFAOYSA-N
XLogP2.92
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.43
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-3-(2-methylpropyl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111178729
1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine
CID 109408961
1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111686307
1-ethyl-3-(2-methylpropyl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111178687
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111928769
1-ethyl-3-(2-oxo-2-piperidin-1-ylethyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111929192
1-ethyl-3-(2-methyl-3-piperidin-1-ylpropyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111929920
1-(2,2-dimethyl-3-phenylpropyl)-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111619110
1-[2-[benzyl(methyl)amino]ethyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111930028
1,3-diethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine
CID 110917320
1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-(5-phenylpentyl)guanidine
CID 111929397
1-butan-2-yl-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
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Frequently Asked Questions

What is the IUPAC name of 1-(2-anilino-3-methylbutyl)-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-(2-anilino-3-methylbutyl)-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide (CID 111929022) is 1-(2-anilino-3-methylbutyl)-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(2-anilino-3-methylbutyl)-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-(2-anilino-3-methylbutyl)-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide is CCN/C(=N\CC(=O)N1CCCC1)NCC(Nc1ccccc1)C(C)C.I.
What is the InChIKey of 1-(2-anilino-3-methylbutyl)-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide?
The InChIKey is PJLLAUDPDGNNSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O.HI/c1-4-21-20(23-15-19(26)25-12-8-9-13-25)22-14-18(16(2)3)24-17-10-6-5-7-11-17;/h5-7,10-11,16,18,24H,4,8-9,12-15H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-(2-anilino-3-methylbutyl)-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide?
1-(2-anilino-3-methylbutyl)-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide has a molecular weight of 487.43 g/mol, XLogP of 2.92, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-anilino-3-methylbutyl)-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111929022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).