1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide

C21H37IN4O — CID 111971577

IUPAC1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCN(c2ccccc2)C1)NCCOCCC(C)C.I
InChIInChI=1S/C21H36N4O.HI/c1-4-22-21(23-12-15-26-14-11-18(2)3)24-16-19-10-13-25(17-19)20-8-6-5-7-9-20;/h5-9,18-19H,4,10-17H2,1-3H3,(H2,22,23,24);1H
InChIKeyHOXSVZNGSTZKDS-UHFFFAOYSA-N
MW488.46 g/mol
LogP3.75
Rot. Bonds10

About 1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide

1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111971577) has the molecular formula C21H37IN4O and a molecular weight of 488.46 g/mol. Its IUPAC name is 1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
PubChem CID111971577
Molecular FormulaC21H37IN4O
Molecular Weight488.46 g/mol
Exact Mass488.20
IUPAC Name1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCN(c2ccccc2)C1)NCCOCCC(C)C.I
InChIInChI=1S/C21H36N4O.HI/c1-4-22-21(23-12-15-26-14-11-18(2)3)24-16-19-10-13-25(17-19)20-8-6-5-7-9-20;/h5-9,18-19H,4,10-17H2,1-3H3,(H2,22,23,24);1H
InChIKeyHOXSVZNGSTZKDS-UHFFFAOYSA-N
XLogP3.75
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.46
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
CID 111971133
1-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
CID 111971815
1-ethyl-3-(3-methoxypropyl)-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 110975598
1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111665311
N,N-diethyl-3-[[N-ethyl-N'-[(1-phenylpyrrolidin-3-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111941936
1-ethyl-2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111402389
1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111970872
1-(3-butoxypropyl)-3-ethyl-2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111239132
1-cyclopentyl-3-ethyl-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 110991739
2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1,3-diethylguanidine;hydroiodide
CID 110926516
2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine
CID 111223683
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 110999298

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide (CID 111971577) is 1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide is CCN/C(=N\CC1CCN(c2ccccc2)C1)NCCOCCC(C)C.I.
What is the InChIKey of 1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is HOXSVZNGSTZKDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O.HI/c1-4-22-21(23-12-15-26-14-11-18(2)3)24-16-19-10-13-25(17-19)20-8-6-5-7-9-20;/h5-9,18-19H,4,10-17H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 488.46 g/mol, XLogP of 3.75, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111971577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).