N-ethyl-N'-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide

C23H32N4O3 — CID 111732303

IUPACN-ethyl-N'-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccc(OCCOC)nc1)N1CCC(c2ccc(OC)cc2)C1
InChIInChI=1S/C23H32N4O3/c1-4-24-23(26-16-18-5-10-22(25-15-18)30-14-13-28-2)27-12-11-20(17-27)19-6-8-21(29-3)9-7-19/h5-10,15,20H,4,11-14,16-17H2,1-3H3,(H,24,26)
InChIKeyYQJRFTWKMXBIMC-UHFFFAOYSA-N
MW412.53 g/mol
LogP3.07
Rot. Bonds9

About N-ethyl-N'-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide

N-ethyl-N'-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide (PubChem CID 111732303) has the molecular formula C23H32N4O3 and a molecular weight of 412.53 g/mol. Its IUPAC name is N-ethyl-N'-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide
PubChem CID111732303
Molecular FormulaC23H32N4O3
Molecular Weight412.53 g/mol
Exact Mass412.25
IUPAC NameN-ethyl-N'-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccc(OCCOC)nc1)N1CCC(c2ccc(OC)cc2)C1
InChIInChI=1S/C23H32N4O3/c1-4-24-23(26-16-18-5-10-22(25-15-18)30-14-13-28-2)27-12-11-20(17-27)19-6-8-21(29-3)9-7-19/h5-10,15,20H,4,11-14,16-17H2,1-3H3,(H,24,26)
InChIKeyYQJRFTWKMXBIMC-UHFFFAOYSA-N
XLogP3.07
TPSA68.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-N'-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-phenylpyrrolidine-1-carboximidamide
CID 111724401
N-ethyl-N'-[(4-hydroxyphenyl)methyl]-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111984734
4-[[[ethylamino-[3-(4-methoxyphenyl)pyrrolidin-1-yl]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111731552
4-[[[ethylamino-[3-(4-methoxyphenyl)pyrrolidin-1-yl]methylidene]amino]methyl]benzamide
CID 111732009
N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethyl-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide
CID 111731865
(3R)-N-ethyl-3-hydroxy-N'-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]pyrrolidine-1-carboximidamide
CID 111549822
(3R)-N-ethyl-3-hydroxy-N'-[(6-methoxy-3-pyridinyl)methyl]pyrrolidine-1-carboximidamide
CID 111550932
N-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-N'-methyl-3-phenylpyrrolidine-1-carboximidamide
CID 111723247
N-ethyl-3-(4-methoxyphenyl)-N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111731978
1-ethyl-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[(4-methoxyphenyl)methyl]guanidine
CID 111181787
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboximidamide
CID 111745777
N-ethyl-N'-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-azaspiro[4.5]decane-2-carboximidamide
CID 111744333

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide (CID 111732303) is N-ethyl-N'-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide is CCN/C(=N\Cc1ccc(OCCOC)nc1)N1CCC(c2ccc(OC)cc2)C1.
What is the InChIKey of N-ethyl-N'-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide?
The InChIKey is YQJRFTWKMXBIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3/c1-4-24-23(26-16-18-5-10-22(25-15-18)30-14-13-28-2)27-12-11-20(17-27)19-6-8-21(29-3)9-7-19/h5-10,15,20H,4,11-14,16-17H2,1-3H3,(H,24,26).
What are the key properties of N-ethyl-N'-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide?
N-ethyl-N'-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide has a molecular weight of 412.53 g/mol, XLogP of 3.07, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111732303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).