N'-methyl-N-[[4-(2-methylpropoxy)phenyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide

C21H32IN5O — CID 111742942

IUPACN'-methyl-N-[[4-(2-methylpropoxy)phenyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccc(OCC(C)C)cc1)N1CCC(c2cnn(C)c2)C1.I
InChIInChI=1S/C21H31N5O.HI/c1-16(2)15-27-20-7-5-17(6-8-20)11-23-21(22-3)26-10-9-18(14-26)19-12-24-25(4)13-19;/h5-8,12-13,16,18H,9-11,14-15H2,1-4H3,(H,22,23);1H
InChIKeyIQDASRKFTVSPMJ-UHFFFAOYSA-N
MW497.43 g/mol
LogP3.64
Rot. Bonds6

About N'-methyl-N-[[4-(2-methylpropoxy)phenyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide

N'-methyl-N-[[4-(2-methylpropoxy)phenyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111742942) has the molecular formula C21H32IN5O and a molecular weight of 497.43 g/mol. Its IUPAC name is N'-methyl-N-[[4-(2-methylpropoxy)phenyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-N-[[4-(2-methylpropoxy)phenyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111742942
Molecular FormulaC21H32IN5O
Molecular Weight497.43 g/mol
Exact Mass497.17
IUPAC NameN'-methyl-N-[[4-(2-methylpropoxy)phenyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccc(OCC(C)C)cc1)N1CCC(c2cnn(C)c2)C1.I
InChIInChI=1S/C21H31N5O.HI/c1-16(2)15-27-20-7-5-17(6-8-20)11-23-21(22-3)26-10-9-18(14-26)19-12-24-25(4)13-19;/h5-8,12-13,16,18H,9-11,14-15H2,1-4H3,(H,22,23);1H
InChIKeyIQDASRKFTVSPMJ-UHFFFAOYSA-N
XLogP3.64
TPSA54.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.43
LogP ≤ 53.64
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'-methyl-N-[[3-(2-methylpropoxy)phenyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111742336
N-[[3-(2,2-difluoroethoxy)phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111742998
N-[(4-cyanophenyl)methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111743426
N-[[4-[cyclohexyl(methyl)amino]phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111740585
1-[4-[[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111741822
N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111743102
N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111741526
N'-methyl-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742173
N-[(3,4-dimethoxyphenyl)methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742659
N'-methyl-3-(1-methylpyrazol-4-yl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111740481
N'-methyl-N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111740911
N-[2-(4-chlorophenoxy)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111740520

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[[4-(2-methylpropoxy)phenyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-N-[[4-(2-methylpropoxy)phenyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide (CID 111742942) is N'-methyl-N-[[4-(2-methylpropoxy)phenyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-N-[[4-(2-methylpropoxy)phenyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-N-[[4-(2-methylpropoxy)phenyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide is C/N=C(\NCc1ccc(OCC(C)C)cc1)N1CCC(c2cnn(C)c2)C1.I.
What is the InChIKey of N'-methyl-N-[[4-(2-methylpropoxy)phenyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is IQDASRKFTVSPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O.HI/c1-16(2)15-27-20-7-5-17(6-8-20)11-23-21(22-3)26-10-9-18(14-26)19-12-24-25(4)13-19;/h5-8,12-13,16,18H,9-11,14-15H2,1-4H3,(H,22,23);1H.
What are the key properties of N'-methyl-N-[[4-(2-methylpropoxy)phenyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide?
N'-methyl-N-[[4-(2-methylpropoxy)phenyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 497.43 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[[4-(2-methylpropoxy)phenyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111742942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).