N-[2-cyclopropyl-2-(dimethylamino)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide

C17H31IN6 — CID 111742190

IUPACN-[2-cyclopropyl-2-(dimethylamino)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCC(C1CC1)N(C)C)N1CCC(c2cnn(C)c2)C1.I
InChIInChI=1S/C17H30N6.HI/c1-18-17(19-10-16(21(2)3)13-5-6-13)23-8-7-14(12-23)15-9-20-22(4)11-15;/h9,11,13-14,16H,5-8,10,12H2,1-4H3,(H,18,19);1H
InChIKeyIQVRVZAHJLKALW-UHFFFAOYSA-N
MW446.38 g/mol
LogP1.74
Rot. Bonds5

About N-[2-cyclopropyl-2-(dimethylamino)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide

N-[2-cyclopropyl-2-(dimethylamino)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111742190) has the molecular formula C17H31IN6 and a molecular weight of 446.38 g/mol. Its IUPAC name is N-[2-cyclopropyl-2-(dimethylamino)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[2-cyclopropyl-2-(dimethylamino)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111742190
Molecular FormulaC17H31IN6
Molecular Weight446.38 g/mol
Exact Mass446.17
IUPAC NameN-[2-cyclopropyl-2-(dimethylamino)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCC(C1CC1)N(C)C)N1CCC(c2cnn(C)c2)C1.I
InChIInChI=1S/C17H30N6.HI/c1-18-17(19-10-16(21(2)3)13-5-6-13)23-8-7-14(12-23)15-9-20-22(4)11-15;/h9,11,13-14,16H,5-8,10,12H2,1-4H3,(H,18,19);1H
InChIKeyIQVRVZAHJLKALW-UHFFFAOYSA-N
XLogP1.74
TPSA48.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.38
LogP ≤ 51.74
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-[2-(dimethylamino)-4-methylpentyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111741377
N-[2-(dimethylamino)-2-phenylethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742267
N-[3-(dimethylamino)propyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111743032
N-cyclopropyl-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111740907
N'-methyl-N-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111740488
N'-methyl-3-(1-methylpyrazol-4-yl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolidine-1-carboximidamide
CID 119143792
N-[[4-[cyclohexyl(methyl)amino]phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111740585
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'-methyl-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111741957
N'-methyl-3-(1-methylpyrazol-4-yl)-N-pentylpyrrolidine-1-carboximidamide
CID 111743381
N-(2-cyclopentylethyl)-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 119143744

Frequently Asked Questions

What is the IUPAC name of N-[2-cyclopropyl-2-(dimethylamino)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[2-cyclopropyl-2-(dimethylamino)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide (CID 111742190) is N-[2-cyclopropyl-2-(dimethylamino)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[2-cyclopropyl-2-(dimethylamino)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[2-cyclopropyl-2-(dimethylamino)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide is C/N=C(\NCC(C1CC1)N(C)C)N1CCC(c2cnn(C)c2)C1.I.
What is the InChIKey of N-[2-cyclopropyl-2-(dimethylamino)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is IQVRVZAHJLKALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N6.HI/c1-18-17(19-10-16(21(2)3)13-5-6-13)23-8-7-14(12-23)15-9-20-22(4)11-15;/h9,11,13-14,16H,5-8,10,12H2,1-4H3,(H,18,19);1H.
What are the key properties of N-[2-cyclopropyl-2-(dimethylamino)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide?
N-[2-cyclopropyl-2-(dimethylamino)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 446.38 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyclopropyl-2-(dimethylamino)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111742190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).