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

C23H36N4O3 — CID 111746719

IUPACN-ethyl-3-(2-methoxyethoxymethyl)-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1cccc(CN2CCCC2=O)c1)N1CCC(COCCOC)C1
InChIInChI=1S/C23H36N4O3/c1-3-24-23(27-11-9-21(17-27)18-30-13-12-29-2)25-15-19-6-4-7-20(14-19)16-26-10-5-8-22(26)28/h4,6-7,14,21H,3,5,8-13,15-18H2,1-2H3,(H,24,25)
InChIKeyNUHRTLMNWNUCGC-UHFFFAOYSA-N
MW416.57 g/mol
LogP2.26
Rot. Bonds10

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

N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide (PubChem CID 111746719) has the molecular formula C23H36N4O3 and a molecular weight of 416.57 g/mol. Its IUPAC name is N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-3-(2-methoxyethoxymethyl)-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide
PubChem CID111746719
Molecular FormulaC23H36N4O3
Molecular Weight416.57 g/mol
Exact Mass416.28
IUPAC NameN-ethyl-3-(2-methoxyethoxymethyl)-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1cccc(CN2CCCC2=O)c1)N1CCC(COCCOC)C1
InChIInChI=1S/C23H36N4O3/c1-3-24-23(27-11-9-21(17-27)18-30-13-12-29-2)25-15-19-6-4-7-20(14-19)16-26-10-5-8-22(26)28/h4,6-7,14,21H,3,5,8-13,15-18H2,1-2H3,(H,24,25)
InChIKeyNUHRTLMNWNUCGC-UHFFFAOYSA-N
XLogP2.26
TPSA66.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 52.26
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
methyl 1-[N-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111253443
N'-[[3-(diethylaminomethyl)phenyl]methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide
CID 111748594
N-ethyl-4-methyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111210904
N-[3-[[[ethylamino-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide
CID 111747770
N-[3-[[[ethylamino-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methylidene]amino]methyl]phenyl]cyclohexanecarboxamide
CID 111746241
4-ethoxy-N-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111959798
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]pyrrolidine-1-carboximidamide
CID 111747859
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[4-(methoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111747885
ethyl 4-[N-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111162655
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

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide?
The IUPAC name of N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide (CID 111746719) is N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide?
The canonical SMILES for N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide is CCN/C(=N\Cc1cccc(CN2CCCC2=O)c1)N1CCC(COCCOC)C1.
What is the InChIKey of N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide?
The InChIKey is NUHRTLMNWNUCGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O3/c1-3-24-23(27-11-9-21(17-27)18-30-13-12-29-2)25-15-19-6-4-7-20(14-19)16-26-10-5-8-22(26)28/h4,6-7,14,21H,3,5,8-13,15-18H2,1-2H3,(H,24,25).
What are the key properties of N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide?
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide has a molecular weight of 416.57 g/mol, XLogP of 2.26, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111746719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).