1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine

C19H32N4O2 — CID 111764517

IUPAC1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine
SMILESCCN/C(=N\CC(O)c1cccc(OC)c1)NCC1CCCN1CC
InChIInChI=1S/C19H32N4O2/c1-4-20-19(21-13-16-9-7-11-23(16)5-2)22-14-18(24)15-8-6-10-17(12-15)25-3/h6,8,10,12,16,18,24H,4-5,7,9,11,13-14H2,1-3H3,(H2,20,21,22)
InChIKeyXEOONQRVMOXKIV-UHFFFAOYSA-N
MW348.49 g/mol
LogP1.77
Rot. Bonds8

About 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine

1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine (PubChem CID 111764517) has the molecular formula C19H32N4O2 and a molecular weight of 348.49 g/mol. Its IUPAC name is 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine
PubChem CID111764517
Molecular FormulaC19H32N4O2
Molecular Weight348.49 g/mol
Exact Mass348.25
IUPAC Name1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine
SMILESCCN/C(=N\CC(O)c1cccc(OC)c1)NCC1CCCN1CC
InChIInChI=1S/C19H32N4O2/c1-4-20-19(21-13-16-9-7-11-23(16)5-2)22-14-18(24)15-8-6-10-17(12-15)25-3/h6,8,10,12,16,18,24H,4-5,7,9,11,13-14H2,1-3H3,(H2,20,21,22)
InChIKeyXEOONQRVMOXKIV-UHFFFAOYSA-N
XLogP1.77
TPSA69.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 51.77
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

1-ethyl-3-[(1-ethylpiperidin-2-yl)methyl]-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 109491663
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide
CID 111262628
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-(2-phenoxypropyl)guanidine;hydroiodide
CID 111788322
1-cyclopentyl-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111759520
1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine
CID 109491576
2-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111037534
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine
CID 111263049
1-(1-cyclopentylpiperidin-4-yl)-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111990570
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]guanidine
CID 111262527
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111263048
1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-pentylguanidine
CID 111760621
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-(4-fluorophenyl)-2-methoxyethyl]guanidine;hydroiodide
CID 111713883

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine?
The IUPAC name of 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine (CID 111764517) is 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine?
The canonical SMILES for 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine is CCN/C(=N\CC(O)c1cccc(OC)c1)NCC1CCCN1CC.
What is the InChIKey of 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine?
The InChIKey is XEOONQRVMOXKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O2/c1-4-20-19(21-13-16-9-7-11-23(16)5-2)22-14-18(24)15-8-6-10-17(12-15)25-3/h6,8,10,12,16,18,24H,4-5,7,9,11,13-14H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine?
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine has a molecular weight of 348.49 g/mol, XLogP of 1.77, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine is sourced from PubChem (CID 111764517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).