N-ethyl-N'-[(3-hydroxyphenyl)methyl]-3,3-dimethylpyrrolidine-1-carboximidamide

C16H25N3O — CID 111996239

IUPACN-ethyl-N'-[(3-hydroxyphenyl)methyl]-3,3-dimethylpyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1cccc(O)c1)N1CCC(C)(C)C1
InChIInChI=1S/C16H25N3O/c1-4-17-15(19-9-8-16(2,3)12-19)18-11-13-6-5-7-14(20)10-13/h5-7,10,20H,4,8-9,11-12H2,1-3H3,(H,17,18)
InChIKeyOWOQVVKXKLDIQM-UHFFFAOYSA-N
MW275.40 g/mol
LogP2.59
Rot. Bonds3

About N-ethyl-N'-[(3-hydroxyphenyl)methyl]-3,3-dimethylpyrrolidine-1-carboximidamide

N-ethyl-N'-[(3-hydroxyphenyl)methyl]-3,3-dimethylpyrrolidine-1-carboximidamide (PubChem CID 111996239) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is N-ethyl-N'-[(3-hydroxyphenyl)methyl]-3,3-dimethylpyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[(3-hydroxyphenyl)methyl]-3,3-dimethylpyrrolidine-1-carboximidamide
PubChem CID111996239
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC NameN-ethyl-N'-[(3-hydroxyphenyl)methyl]-3,3-dimethylpyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1cccc(O)c1)N1CCC(C)(C)C1
InChIInChI=1S/C16H25N3O/c1-4-17-15(19-9-8-16(2,3)12-19)18-11-13-6-5-7-14(20)10-13/h5-7,10,20H,4,8-9,11-12H2,1-3H3,(H,17,18)
InChIKeyOWOQVVKXKLDIQM-UHFFFAOYSA-N
XLogP2.59
TPSA47.86 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-cyanophenyl)methyl]-N-ethyl-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111739599
N-ethyl-N'-[(3-hydroxyphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110956789
N-ethyl-3,3-dimethyl-N'-[[3-(methylsulfamoylmethyl)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111739564
N'-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111739545
N-[3-[[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111739513
N-[3-[[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide
CID 111738990
N-ethyl-3,3-dimethyl-N'-(thiophen-2-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111739927
N-ethyl-3,3-dimethyl-N'-[(4-sulfamoylphenyl)methyl]pyrrolidine-1-carboximidamide
CID 111739334
N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethyl-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111739593
N-ethyl-3,3-dimethyl-N'-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111738239
N-ethyl-N'-[(3-hydroxyphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111220797
N'-[2-(2,6-difluorophenyl)ethyl]-N-ethyl-3,3-dimethylpyrrolidine-1-carboximidamide
CID 111740428

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[(3-hydroxyphenyl)methyl]-3,3-dimethylpyrrolidine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[(3-hydroxyphenyl)methyl]-3,3-dimethylpyrrolidine-1-carboximidamide (CID 111996239) is N-ethyl-N'-[(3-hydroxyphenyl)methyl]-3,3-dimethylpyrrolidine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[(3-hydroxyphenyl)methyl]-3,3-dimethylpyrrolidine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[(3-hydroxyphenyl)methyl]-3,3-dimethylpyrrolidine-1-carboximidamide is CCN/C(=N\Cc1cccc(O)c1)N1CCC(C)(C)C1.
What is the InChIKey of N-ethyl-N'-[(3-hydroxyphenyl)methyl]-3,3-dimethylpyrrolidine-1-carboximidamide?
The InChIKey is OWOQVVKXKLDIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O/c1-4-17-15(19-9-8-16(2,3)12-19)18-11-13-6-5-7-14(20)10-13/h5-7,10,20H,4,8-9,11-12H2,1-3H3,(H,17,18).
What are the key properties of N-ethyl-N'-[(3-hydroxyphenyl)methyl]-3,3-dimethylpyrrolidine-1-carboximidamide?
N-ethyl-N'-[(3-hydroxyphenyl)methyl]-3,3-dimethylpyrrolidine-1-carboximidamide has a molecular weight of 275.40 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[(3-hydroxyphenyl)methyl]-3,3-dimethylpyrrolidine-1-carboximidamide is sourced from PubChem (CID 111996239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).