N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide

C22H33N5O2 — CID 111741457

IUPACN-[2-(3,4-diethoxyphenyl)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
SMILESCCOc1ccc(CCN/C(=N/C)N2CCC(c3cnn(C)c3)C2)cc1OCC
InChIInChI=1S/C22H33N5O2/c1-5-28-20-8-7-17(13-21(20)29-6-2)9-11-24-22(23-3)27-12-10-18(16-27)19-14-25-26(4)15-19/h7-8,13-15,18H,5-6,9-12,16H2,1-4H3,(H,23,24)
InChIKeyCPJRIAYMQZXJMU-UHFFFAOYSA-N
MW399.54 g/mol
LogP2.82
Rot. Bonds8

About N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide

N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide (PubChem CID 111741457) has the molecular formula C22H33N5O2 and a molecular weight of 399.54 g/mol. Its IUPAC name is N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-[2-(3,4-diethoxyphenyl)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
PubChem CID111741457
Molecular FormulaC22H33N5O2
Molecular Weight399.54 g/mol
Exact Mass399.26
IUPAC NameN-[2-(3,4-diethoxyphenyl)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
SMILESCCOc1ccc(CCN/C(=N/C)N2CCC(c3cnn(C)c3)C2)cc1OCC
InChIInChI=1S/C22H33N5O2/c1-5-28-20-8-7-17(13-21(20)29-6-2)9-11-24-22(23-3)27-12-10-18(16-27)19-14-25-26(4)15-19/h7-8,13-15,18H,5-6,9-12,16H2,1-4H3,(H,23,24)
InChIKeyCPJRIAYMQZXJMU-UHFFFAOYSA-N
XLogP2.82
TPSA63.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[2-(3,4-diethoxyphenyl)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111741456
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111741064
N-[(3,4-dimethoxyphenyl)methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742659
N-[2-(3,4-diethoxyphenyl)ethyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111143735
N-[4-[2-[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]ethyl]phenyl]acetamide
CID 111742305
N'-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111742514
N-(2-methoxyethyl)-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742275
N'-methyl-3-(1-methylpyrazol-4-yl)-N-pentylpyrrolidine-1-carboximidamide
CID 111743381
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111742980
N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111301616
N-[3-(dimethylamino)propyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111743032
N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111726692

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?
The IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide (CID 111741457) is N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide.
What is the SMILES notation for N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?
The canonical SMILES for N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide is CCOc1ccc(CCN/C(=N/C)N2CCC(c3cnn(C)c3)C2)cc1OCC.
What is the InChIKey of N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?
The InChIKey is CPJRIAYMQZXJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O2/c1-5-28-20-8-7-17(13-21(20)29-6-2)9-11-24-22(23-3)27-12-10-18(16-27)19-14-25-26(4)15-19/h7-8,13-15,18H,5-6,9-12,16H2,1-4H3,(H,23,24).
What are the key properties of N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?
N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide has a molecular weight of 399.54 g/mol, XLogP of 2.82, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111741457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).