N'-[[3-(diethylaminomethyl)phenyl]methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide

C23H40N4O2 — CID 111748594

IUPACN'-[[3-(diethylaminomethyl)phenyl]methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1cccc(CN(CC)CC)c1)N1CCC(COCCOC)C1
InChIInChI=1S/C23H40N4O2/c1-5-24-23(27-12-11-22(18-27)19-29-14-13-28-4)25-16-20-9-8-10-21(15-20)17-26(6-2)7-3/h8-10,15,22H,5-7,11-14,16-19H2,1-4H3,(H,24,25)
InChIKeyCIBPFFQIYHOGMX-UHFFFAOYSA-N
MW404.60 g/mol
LogP2.98
Rot. Bonds12

About N'-[[3-(diethylaminomethyl)phenyl]methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide

N'-[[3-(diethylaminomethyl)phenyl]methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide (PubChem CID 111748594) has the molecular formula C23H40N4O2 and a molecular weight of 404.60 g/mol. Its IUPAC name is N'-[[3-(diethylaminomethyl)phenyl]methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[[3-(diethylaminomethyl)phenyl]methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide
PubChem CID111748594
Molecular FormulaC23H40N4O2
Molecular Weight404.60 g/mol
Exact Mass404.32
IUPAC NameN'-[[3-(diethylaminomethyl)phenyl]methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1cccc(CN(CC)CC)c1)N1CCC(COCCOC)C1
InChIInChI=1S/C23H40N4O2/c1-5-24-23(27-12-11-22(18-27)19-29-14-13-28-4)25-16-20-9-8-10-21(15-20)17-26(6-2)7-3/h8-10,15,22H,5-7,11-14,16-19H2,1-4H3,(H,24,25)
InChIKeyCIBPFFQIYHOGMX-UHFFFAOYSA-N
XLogP2.98
TPSA49.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.60
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[3-(methoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111745845
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[4-(methoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111747885
N-[3-[[[ethylamino-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide
CID 111747770
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111746719
N-[3-[[[ethylamino-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methylidene]amino]methyl]phenyl]cyclohexanecarboxamide
CID 111746241
N-ethyl-3-(2-methoxyethoxymethyl)-N'-(thiophen-3-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111748272
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboximidamide
CID 111745777
N'-[[4-(dimethylamino)-3-fluorophenyl]methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide
CID 111748237
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[(2-phenylmethoxy-4-pyridinyl)methyl]pyrrolidine-1-carboximidamide
CID 111747901
N-ethyl-4-[[[ethylamino-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide
CID 111747539
N'-[(4-tert-butylphenyl)methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111746116
N-ethyl-3-(2-methoxyethoxymethyl)-N'-(2-phenylethyl)pyrrolidine-1-carboximidamide
CID 111746227

Frequently Asked Questions

What is the IUPAC name of N'-[[3-(diethylaminomethyl)phenyl]methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide?
The IUPAC name of N'-[[3-(diethylaminomethyl)phenyl]methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide (CID 111748594) is N'-[[3-(diethylaminomethyl)phenyl]methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide.
What is the SMILES notation for N'-[[3-(diethylaminomethyl)phenyl]methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide?
The canonical SMILES for N'-[[3-(diethylaminomethyl)phenyl]methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide is CCN/C(=N\Cc1cccc(CN(CC)CC)c1)N1CCC(COCCOC)C1.
What is the InChIKey of N'-[[3-(diethylaminomethyl)phenyl]methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide?
The InChIKey is CIBPFFQIYHOGMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N4O2/c1-5-24-23(27-12-11-22(18-27)19-29-14-13-28-4)25-16-20-9-8-10-21(15-20)17-26(6-2)7-3/h8-10,15,22H,5-7,11-14,16-19H2,1-4H3,(H,24,25).
What are the key properties of N'-[[3-(diethylaminomethyl)phenyl]methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide?
N'-[[3-(diethylaminomethyl)phenyl]methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide has a molecular weight of 404.60 g/mol, XLogP of 2.98, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[3-(diethylaminomethyl)phenyl]methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111748594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).