N'-[2-(diethylamino)-4-methylpentyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide

C21H41IN6 — CID 111741974

IUPACN'-[2-(diethylamino)-4-methylpentyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(CC(C)C)N(CC)CC)N1CCC(c2cnn(C)c2)C1.I
InChIInChI=1S/C21H40N6.HI/c1-7-22-21(23-14-20(12-17(4)5)26(8-2)9-3)27-11-10-18(16-27)19-13-24-25(6)15-19;/h13,15,17-18,20H,7-12,14,16H2,1-6H3,(H,22,23);1H
InChIKeyHKDZUVDDAKLMII-UHFFFAOYSA-N
MW504.51 g/mol
LogP3.55
Rot. Bonds9

About N'-[2-(diethylamino)-4-methylpentyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide

N'-[2-(diethylamino)-4-methylpentyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111741974) has the molecular formula C21H41IN6 and a molecular weight of 504.51 g/mol. Its IUPAC name is N'-[2-(diethylamino)-4-methylpentyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[2-(diethylamino)-4-methylpentyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111741974
Molecular FormulaC21H41IN6
Molecular Weight504.51 g/mol
Exact Mass504.24
IUPAC NameN'-[2-(diethylamino)-4-methylpentyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(CC(C)C)N(CC)CC)N1CCC(c2cnn(C)c2)C1.I
InChIInChI=1S/C21H40N6.HI/c1-7-22-21(23-14-20(12-17(4)5)26(8-2)9-3)27-11-10-18(16-27)19-13-24-25(6)15-19;/h13,15,17-18,20H,7-12,14,16H2,1-6H3,(H,22,23);1H
InChIKeyHKDZUVDDAKLMII-UHFFFAOYSA-N
XLogP3.55
TPSA48.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.51
LogP ≤ 53.55
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-N'-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742443
N-ethyl-N'-[2-(2-methylpiperidin-1-yl)propyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 119143857
N'-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111741606
N-ethyl-3-(1-methylpyrazol-4-yl)-N'-prop-2-enylpyrrolidine-1-carboximidamide
CID 111740902
N-[2-(dimethylamino)-4-methylpentyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111741377
N-ethyl-N'-[2-(1-methylpiperidin-4-yl)ethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111742108
N'-[3-(dimethylamino)-2,2-dimethylpropyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742061
N'-[3-(dipropylamino)propyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111741153
N'-[[1-(dimethylamino)cyclopentyl]methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 119143775
N-ethyl-N'-[(4-methylcyclohexyl)methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111740859
N'-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111742044
N'-[[4-[(dimethylamino)methyl]phenyl]methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111742806

Frequently Asked Questions

What is the IUPAC name of N'-[2-(diethylamino)-4-methylpentyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[2-(diethylamino)-4-methylpentyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide (CID 111741974) is N'-[2-(diethylamino)-4-methylpentyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[2-(diethylamino)-4-methylpentyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[2-(diethylamino)-4-methylpentyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\CC(CC(C)C)N(CC)CC)N1CCC(c2cnn(C)c2)C1.I.
What is the InChIKey of N'-[2-(diethylamino)-4-methylpentyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is HKDZUVDDAKLMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N6.HI/c1-7-22-21(23-14-20(12-17(4)5)26(8-2)9-3)27-11-10-18(16-27)19-13-24-25(6)15-19;/h13,15,17-18,20H,7-12,14,16H2,1-6H3,(H,22,23);1H.
What are the key properties of N'-[2-(diethylamino)-4-methylpentyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide?
N'-[2-(diethylamino)-4-methylpentyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 504.51 g/mol, XLogP of 3.55, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(diethylamino)-4-methylpentyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111741974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).