N'-[(3-ethoxy-4-hydroxyphenyl)methyl]-N-ethyl-3-pyrrolidin-1-ylpyrrolidine-1-carboximidamide

C20H32N4O2 — CID 111994529

IUPACN'-[(3-ethoxy-4-hydroxyphenyl)methyl]-N-ethyl-3-pyrrolidin-1-ylpyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccc(O)c(OCC)c1)N1CCC(N2CCCC2)C1
InChIInChI=1S/C20H32N4O2/c1-3-21-20(24-12-9-17(15-24)23-10-5-6-11-23)22-14-16-7-8-18(25)19(13-16)26-4-2/h7-8,13,17,25H,3-6,9-12,14-15H2,1-2H3,(H,21,22)
InChIKeyGDNDSLYHGSAKOB-UHFFFAOYSA-N
MW360.50 g/mol
LogP2.43
Rot. Bonds6

About N'-[(3-ethoxy-4-hydroxyphenyl)methyl]-N-ethyl-3-pyrrolidin-1-ylpyrrolidine-1-carboximidamide

N'-[(3-ethoxy-4-hydroxyphenyl)methyl]-N-ethyl-3-pyrrolidin-1-ylpyrrolidine-1-carboximidamide (PubChem CID 111994529) has the molecular formula C20H32N4O2 and a molecular weight of 360.50 g/mol. Its IUPAC name is N'-[(3-ethoxy-4-hydroxyphenyl)methyl]-N-ethyl-3-pyrrolidin-1-ylpyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[(3-ethoxy-4-hydroxyphenyl)methyl]-N-ethyl-3-pyrrolidin-1-ylpyrrolidine-1-carboximidamide
PubChem CID111994529
Molecular FormulaC20H32N4O2
Molecular Weight360.50 g/mol
Exact Mass360.25
IUPAC NameN'-[(3-ethoxy-4-hydroxyphenyl)methyl]-N-ethyl-3-pyrrolidin-1-ylpyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccc(O)c(OCC)c1)N1CCC(N2CCCC2)C1
InChIInChI=1S/C20H32N4O2/c1-3-21-20(24-12-9-17(15-24)23-10-5-6-11-23)22-14-16-7-8-18(25)19(13-16)26-4-2/h7-8,13,17,25H,3-6,9-12,14-15H2,1-2H3,(H,21,22)
InChIKeyGDNDSLYHGSAKOB-UHFFFAOYSA-N
XLogP2.43
TPSA60.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 52.43
H-Bond Donors ≤ 52
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

N'-[(3-ethoxy-4-hydroxyphenyl)methyl]-N-ethyl-4-methylpiperidine-1-carboximidamide
CID 111211097
N'-[(4-ethoxy-3-methoxyphenyl)methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111726438
N'-[(3-ethoxy-4-hydroxyphenyl)methyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide
CID 111166461
N'-[(3-bromo-4-methoxyphenyl)methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111727277
N'-[(3-bromo-4-methoxyphenyl)methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111727276
N'-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111728368
N'-[(3-ethoxy-4-hydroxyphenyl)methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376344
N-ethyl-N'-[[4-(methoxymethyl)phenyl]methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111726547
N-ethyl-3-morpholin-4-yl-N'-[(2-piperidin-1-yl-4-pyridinyl)methyl]pyrrolidine-1-carboximidamide
CID 111727211
N'-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111726492
N-ethyl-N'-[(3-methoxyphenyl)methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111726485
N'-[(4-bromo-3-fluorophenyl)methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111726941

Frequently Asked Questions

What is the IUPAC name of N'-[(3-ethoxy-4-hydroxyphenyl)methyl]-N-ethyl-3-pyrrolidin-1-ylpyrrolidine-1-carboximidamide?
The IUPAC name of N'-[(3-ethoxy-4-hydroxyphenyl)methyl]-N-ethyl-3-pyrrolidin-1-ylpyrrolidine-1-carboximidamide (CID 111994529) is N'-[(3-ethoxy-4-hydroxyphenyl)methyl]-N-ethyl-3-pyrrolidin-1-ylpyrrolidine-1-carboximidamide.
What is the SMILES notation for N'-[(3-ethoxy-4-hydroxyphenyl)methyl]-N-ethyl-3-pyrrolidin-1-ylpyrrolidine-1-carboximidamide?
The canonical SMILES for N'-[(3-ethoxy-4-hydroxyphenyl)methyl]-N-ethyl-3-pyrrolidin-1-ylpyrrolidine-1-carboximidamide is CCN/C(=N\Cc1ccc(O)c(OCC)c1)N1CCC(N2CCCC2)C1.
What is the InChIKey of N'-[(3-ethoxy-4-hydroxyphenyl)methyl]-N-ethyl-3-pyrrolidin-1-ylpyrrolidine-1-carboximidamide?
The InChIKey is GDNDSLYHGSAKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O2/c1-3-21-20(24-12-9-17(15-24)23-10-5-6-11-23)22-14-16-7-8-18(25)19(13-16)26-4-2/h7-8,13,17,25H,3-6,9-12,14-15H2,1-2H3,(H,21,22).
What are the key properties of N'-[(3-ethoxy-4-hydroxyphenyl)methyl]-N-ethyl-3-pyrrolidin-1-ylpyrrolidine-1-carboximidamide?
N'-[(3-ethoxy-4-hydroxyphenyl)methyl]-N-ethyl-3-pyrrolidin-1-ylpyrrolidine-1-carboximidamide has a molecular weight of 360.50 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-ethoxy-4-hydroxyphenyl)methyl]-N-ethyl-3-pyrrolidin-1-ylpyrrolidine-1-carboximidamide is sourced from PubChem (CID 111994529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).