N'-[(3-ethoxyphenyl)methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide

C18H29N3O2 — CID 111736975

IUPACN'-[(3-ethoxyphenyl)methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1cccc(OCC)c1)N1CCC(COC)C1
InChIInChI=1S/C18H29N3O2/c1-4-19-18(21-10-9-16(13-21)14-22-3)20-12-15-7-6-8-17(11-15)23-5-2/h6-8,11,16H,4-5,9-10,12-14H2,1-3H3,(H,19,20)
InChIKeyQHLNQBYDOBNQTA-UHFFFAOYSA-N
MW319.45 g/mol
LogP2.52
Rot. Bonds7

About N'-[(3-ethoxyphenyl)methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide

N'-[(3-ethoxyphenyl)methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide (PubChem CID 111736975) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is N'-[(3-ethoxyphenyl)methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[(3-ethoxyphenyl)methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide
PubChem CID111736975
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC NameN'-[(3-ethoxyphenyl)methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1cccc(OCC)c1)N1CCC(COC)C1
InChIInChI=1S/C18H29N3O2/c1-4-19-18(21-10-9-16(13-21)14-22-3)20-12-15-7-6-8-17(11-15)23-5-2/h6-8,11,16H,4-5,9-10,12-14H2,1-3H3,(H,19,20)
InChIKeyQHLNQBYDOBNQTA-UHFFFAOYSA-N
XLogP2.52
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-ethyl-3-(methoxymethyl)-N'-[(3-propan-2-yloxyphenyl)methyl]pyrrolidine-1-carboximidamide
CID 111737481
N'-[(3-chlorophenyl)methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide
CID 111736881
4-ethoxy-N'-[(3-ethoxyphenyl)methyl]-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 111958734
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[3-(methoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111745845
2-[3-[[[(3-benzylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 111724971
N'-[(4-bromophenyl)methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide
CID 111978372
2-[3-[[[ethylamino-[3-(2-methylpropyl)pyrrolidin-1-yl]methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 111734371
N'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111736206
N-ethyl-3-(methoxymethyl)-N'-[(4-methoxy-3-methylphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111735244
N'-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide
CID 111737923
N'-[[3-(diethylaminomethyl)phenyl]methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide
CID 111748594
N-ethyl-3-(methoxymethyl)-N'-[(4-methylsulfonylphenyl)methyl]pyrrolidine-1-carboximidamide
CID 111735257

Frequently Asked Questions

What is the IUPAC name of N'-[(3-ethoxyphenyl)methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide?
The IUPAC name of N'-[(3-ethoxyphenyl)methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide (CID 111736975) is N'-[(3-ethoxyphenyl)methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide.
What is the SMILES notation for N'-[(3-ethoxyphenyl)methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide?
The canonical SMILES for N'-[(3-ethoxyphenyl)methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide is CCN/C(=N\Cc1cccc(OCC)c1)N1CCC(COC)C1.
What is the InChIKey of N'-[(3-ethoxyphenyl)methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide?
The InChIKey is QHLNQBYDOBNQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2/c1-4-19-18(21-10-9-16(13-21)14-22-3)20-12-15-7-6-8-17(11-15)23-5-2/h6-8,11,16H,4-5,9-10,12-14H2,1-3H3,(H,19,20).
What are the key properties of N'-[(3-ethoxyphenyl)methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide?
N'-[(3-ethoxyphenyl)methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide has a molecular weight of 319.45 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-ethoxyphenyl)methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111736975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).