1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine

C20H34N4O — CID 111665198

IUPAC1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine
SMILESCCCN1CCC(C/N=C(\NCC)NCCC(O)c2ccccc2)C1
InChIInChI=1S/C20H34N4O/c1-3-13-24-14-11-17(16-24)15-23-20(21-4-2)22-12-10-19(25)18-8-6-5-7-9-18/h5-9,17,19,25H,3-4,10-16H2,1-2H3,(H2,21,22,23)
InChIKeyOPNFRLXSGSQILB-UHFFFAOYSA-N
MW346.52 g/mol
LogP2.40
Rot. Bonds9

About 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine

1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine (PubChem CID 111665198) has the molecular formula C20H34N4O and a molecular weight of 346.52 g/mol. Its IUPAC name is 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine
PubChem CID111665198
Molecular FormulaC20H34N4O
Molecular Weight346.52 g/mol
Exact Mass346.27
IUPAC Name1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine
SMILESCCCN1CCC(C/N=C(\NCC)NCCC(O)c2ccccc2)C1
InChIInChI=1S/C20H34N4O/c1-3-13-24-14-11-17(16-24)15-23-20(21-4-2)22-12-10-19(25)18-8-6-5-7-9-18/h5-9,17,19,25H,3-4,10-16H2,1-2H3,(H2,21,22,23)
InChIKeyOPNFRLXSGSQILB-UHFFFAOYSA-N
XLogP2.40
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.52
LogP ≤ 52.40
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'}

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Related Compounds

1-ethyl-3-(2-phenylethyl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine
CID 111135529
1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111665311
1-ethyl-3-(3-phenylpropyl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111198721
1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111882758
1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide
CID 111664989
1-ethyl-3-(2-piperidin-1-ylethyl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111415532
1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-propylguanidine
CID 111665374
1-ethyl-3-(2-phenoxyethyl)-2-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111006774
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111949514
1-ethyl-3-(3-methylbutan-2-yl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine
CID 111000641
1,3-diethyl-2-[(1-propylpiperidin-4-yl)methyl]guanidine
CID 110917818
1-[3-[benzyl(methyl)amino]butyl]-3-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111719671

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine (CID 111665198) is 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine is CCCN1CCC(C/N=C(\NCC)NCCC(O)c2ccccc2)C1.
What is the InChIKey of 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine?
The InChIKey is OPNFRLXSGSQILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O/c1-3-13-24-14-11-17(16-24)15-23-20(21-4-2)22-12-10-19(25)18-8-6-5-7-9-18/h5-9,17,19,25H,3-4,10-16H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine?
1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine has a molecular weight of 346.52 g/mol, XLogP of 2.40, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine is sourced from PubChem (CID 111665198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).