1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine

C20H34N4O2 — CID 109494443

IUPAC1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine
SMILESCCN/C(=N\CC(O)c1ccc(OC(C)C)cc1)NCC1CCCN1C
InChIInChI=1S/C20H34N4O2/c1-5-21-20(22-13-17-7-6-12-24(17)4)23-14-19(25)16-8-10-18(11-9-16)26-15(2)3/h8-11,15,17,19,25H,5-7,12-14H2,1-4H3,(H2,21,22,23)
InChIKeyLARQWOIZUKPUDO-UHFFFAOYSA-N
MW362.52 g/mol
LogP2.16
Rot. Bonds8

About 1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine

1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine (PubChem CID 109494443) has the molecular formula C20H34N4O2 and a molecular weight of 362.52 g/mol. Its IUPAC name is 1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine
PubChem CID109494443
Molecular FormulaC20H34N4O2
Molecular Weight362.52 g/mol
Exact Mass362.27
IUPAC Name1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine
SMILESCCN/C(=N\CC(O)c1ccc(OC(C)C)cc1)NCC1CCCN1C
InChIInChI=1S/C20H34N4O2/c1-5-21-20(22-13-17-7-6-12-24(17)4)23-14-19(25)16-8-10-18(11-9-16)26-15(2)3/h8-11,15,17,19,25H,5-7,12-14H2,1-4H3,(H2,21,22,23)
InChIKeyLARQWOIZUKPUDO-UHFFFAOYSA-N
XLogP2.16
TPSA69.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.52
LogP ≤ 52.16
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-3-yl)methyl]-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 109493864
1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 109493467
1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 109491362
1-ethyl-3-[(1-ethylpiperidin-2-yl)methyl]-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 109491663
1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 109494352
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide
CID 111262628
1-ethyl-2-[2-(3-fluorophenoxy)propyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111681949
1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 109493776
1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine
CID 109491576
1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-pentylguanidine
CID 109493575
1-(4-ethoxybutyl)-3-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine
CID 109494279
2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]guanidine
CID 109492932

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine (CID 109494443) is 1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine is CCN/C(=N\CC(O)c1ccc(OC(C)C)cc1)NCC1CCCN1C.
What is the InChIKey of 1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine?
The InChIKey is LARQWOIZUKPUDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O2/c1-5-21-20(22-13-17-7-6-12-24(17)4)23-14-19(25)16-8-10-18(11-9-16)26-15(2)3/h8-11,15,17,19,25H,5-7,12-14H2,1-4H3,(H2,21,22,23).
What are the key properties of 1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine?
1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine has a molecular weight of 362.52 g/mol, XLogP of 2.16, 8 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-propan-2-yloxyphenyl)ethyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine is sourced from PubChem (CID 109494443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).