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

C21H32N6 — CID 111743361

IUPACN-[2-(N-ethyl-3-methylanilino)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
SMILESCCN(CCN/C(=N/C)N1CCC(c2cnn(C)c2)C1)c1cccc(C)c1
InChIInChI=1S/C21H32N6/c1-5-26(20-8-6-7-17(2)13-20)12-10-23-21(22-3)27-11-9-18(16-27)19-14-24-25(4)15-19/h6-8,13-15,18H,5,9-12,16H2,1-4H3,(H,22,23)
InChIKeyQEWQTHJVLJZXKN-UHFFFAOYSA-N
MW368.53 g/mol
LogP2.62
Rot. Bonds6

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

N-[2-(N-ethyl-3-methylanilino)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide (PubChem CID 111743361) has the molecular formula C21H32N6 and a molecular weight of 368.53 g/mol. Its IUPAC name is N-[2-(N-ethyl-3-methylanilino)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-[2-(N-ethyl-3-methylanilino)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
PubChem CID111743361
Molecular FormulaC21H32N6
Molecular Weight368.53 g/mol
Exact Mass368.27
IUPAC NameN-[2-(N-ethyl-3-methylanilino)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
SMILESCCN(CCN/C(=N/C)N1CCC(c2cnn(C)c2)C1)c1cccc(C)c1
InChIInChI=1S/C21H32N6/c1-5-26(20-8-6-7-17(2)13-20)12-10-23-21(22-3)27-11-9-18(16-27)19-14-24-25(4)15-19/h6-8,13-15,18H,5,9-12,16H2,1-4H3,(H,22,23)
InChIKeyQEWQTHJVLJZXKN-UHFFFAOYSA-N
XLogP2.62
TPSA48.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.53
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'-methyl-N-[4-(N-methylanilino)butyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742735
N'-methyl-3-(1-methylpyrazol-4-yl)-N-pentylpyrrolidine-1-carboximidamide
CID 111743381
N-[3-(dimethylamino)propyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111743032
N-[(3-fluorophenyl)methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111741787
N'-methyl-3-(1-methylpyrazol-4-yl)-N-nonylpyrrolidine-1-carboximidamide;hydroiodide
CID 111742988
N-hexyl-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111740555
N-(2-cyclopentylethyl)-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 119143744
N-(2-methoxyethyl)-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742275
N-[2-(3-fluorophenoxy)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111740965
N-[2-(2-fluorophenyl)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111743346
N'-methyl-3-(1-methylpyrazol-4-yl)-N-(3-phenylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111743374
N-[(3-bromophenyl)methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111743293

Frequently Asked Questions

What is the IUPAC name of N-[2-(N-ethyl-3-methylanilino)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?
The IUPAC name of N-[2-(N-ethyl-3-methylanilino)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide (CID 111743361) is N-[2-(N-ethyl-3-methylanilino)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide.
What is the SMILES notation for N-[2-(N-ethyl-3-methylanilino)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?
The canonical SMILES for N-[2-(N-ethyl-3-methylanilino)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide is CCN(CCN/C(=N/C)N1CCC(c2cnn(C)c2)C1)c1cccc(C)c1.
What is the InChIKey of N-[2-(N-ethyl-3-methylanilino)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?
The InChIKey is QEWQTHJVLJZXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6/c1-5-26(20-8-6-7-17(2)13-20)12-10-23-21(22-3)27-11-9-18(16-27)19-14-24-25(4)15-19/h6-8,13-15,18H,5,9-12,16H2,1-4H3,(H,22,23).
What are the key properties of N-[2-(N-ethyl-3-methylanilino)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?
N-[2-(N-ethyl-3-methylanilino)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide has a molecular weight of 368.53 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(N-ethyl-3-methylanilino)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111743361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).