1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-(1-phenylpyrrolidin-3-yl)guanidine

C22H30N4O2 — CID 111992195

IUPAC1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
SMILESCCN/C(=N\CC(O)c1ccc(OC)cc1)NC1CCN(c2ccccc2)C1
InChIInChI=1S/C22H30N4O2/c1-3-23-22(24-15-21(27)17-9-11-20(28-2)12-10-17)25-18-13-14-26(16-18)19-7-5-4-6-8-19/h4-12,18,21,27H,3,13-16H2,1-2H3,(H2,23,24,25)
InChIKeyDTNNWPAXDRCAPR-UHFFFAOYSA-N
MW382.51 g/mol
LogP2.56
Rot. Bonds7

About 1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-(1-phenylpyrrolidin-3-yl)guanidine

1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-(1-phenylpyrrolidin-3-yl)guanidine (PubChem CID 111992195) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is 1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-(1-phenylpyrrolidin-3-yl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
PubChem CID111992195
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC Name1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
SMILESCCN/C(=N\CC(O)c1ccc(OC)cc1)NC1CCN(c2ccccc2)C1
InChIInChI=1S/C22H30N4O2/c1-3-23-22(24-15-21(27)17-9-11-20(28-2)12-10-17)25-18-13-14-26(16-18)19-7-5-4-6-8-19/h4-12,18,21,27H,3,13-16H2,1-2H3,(H2,23,24,25)
InChIKeyDTNNWPAXDRCAPR-UHFFFAOYSA-N
XLogP2.56
TPSA69.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111992190
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111996632
1-(1-cyclopentylpiperidin-4-yl)-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111990912
2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111995426
1-ethyl-2-(2-methoxyethyl)-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111910668
1-ethyl-3-[1-(2-ethylbutanoyl)piperidin-4-yl]-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111991122
1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine
CID 111990103
1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[1-(3-methoxypropyl)piperidin-4-yl]guanidine;hydroiodide
CID 111993700
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111994340
2-[2-(3,4-dimethoxyphenyl)ethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111910661
2-benzyl-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111908886
1-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-3-(1-phenylpiperidin-4-yl)guanidine
CID 111992013

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-(1-phenylpyrrolidin-3-yl)guanidine?
The IUPAC name of 1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-(1-phenylpyrrolidin-3-yl)guanidine (CID 111992195) is 1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-(1-phenylpyrrolidin-3-yl)guanidine.
What is the SMILES notation for 1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-(1-phenylpyrrolidin-3-yl)guanidine?
The canonical SMILES for 1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-(1-phenylpyrrolidin-3-yl)guanidine is CCN/C(=N\CC(O)c1ccc(OC)cc1)NC1CCN(c2ccccc2)C1.
What is the InChIKey of 1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-(1-phenylpyrrolidin-3-yl)guanidine?
The InChIKey is DTNNWPAXDRCAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2/c1-3-23-22(24-15-21(27)17-9-11-20(28-2)12-10-17)25-18-13-14-26(16-18)19-7-5-4-6-8-19/h4-12,18,21,27H,3,13-16H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-(1-phenylpyrrolidin-3-yl)guanidine?
1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-(1-phenylpyrrolidin-3-yl)guanidine has a molecular weight of 382.51 g/mol, XLogP of 2.56, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-(1-phenylpyrrolidin-3-yl)guanidine is sourced from PubChem (CID 111992195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).