N-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide

C23H34IN5O2 — CID 111743320

IUPACN-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCc1ccc(OC)c(OC2CCCC2)c1)N1CCC(c2cnn(C)c2)C1.I
InChIInChI=1S/C23H33N5O2.HI/c1-24-23(28-11-10-18(16-28)19-14-26-27(2)15-19)25-13-17-8-9-21(29-3)22(12-17)30-20-6-4-5-7-20;/h8-9,12,14-15,18,20H,4-7,10-11,13,16H2,1-3H3,(H,24,25);1H
InChIKeyDPHVNUYPSASHFE-UHFFFAOYSA-N
MW539.46 g/mol
LogP3.93
Rot. Bonds6

About N-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide

N-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111743320) has the molecular formula C23H34IN5O2 and a molecular weight of 539.46 g/mol. Its IUPAC name is N-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111743320
Molecular FormulaC23H34IN5O2
Molecular Weight539.46 g/mol
Exact Mass539.18
IUPAC NameN-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCc1ccc(OC)c(OC2CCCC2)c1)N1CCC(c2cnn(C)c2)C1.I
InChIInChI=1S/C23H33N5O2.HI/c1-24-23(28-11-10-18(16-28)19-14-26-27(2)15-19)25-13-17-8-9-21(29-3)22(12-17)30-20-6-4-5-7-20;/h8-9,12,14-15,18,20H,4-7,10-11,13,16H2,1-3H3,(H,24,25);1H
InChIKeyDPHVNUYPSASHFE-UHFFFAOYSA-N
XLogP3.93
TPSA63.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.46
LogP ≤ 53.93
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742659
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111741064
N-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 110956533
N-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109433870
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111742980
N-[[4-[cyclohexyl(methyl)amino]phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111740585
N-[[3-(2,2-difluoroethoxy)phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111742998
N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111741456
N-[(3-bromophenyl)methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111743293
N-[(3-fluorophenyl)methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111741787
N-[(4-cyanophenyl)methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111743426
N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111741457

Frequently Asked Questions

What is the IUPAC name of N-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide (CID 111743320) is N-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide is C/N=C(/NCc1ccc(OC)c(OC2CCCC2)c1)N1CCC(c2cnn(C)c2)C1.I.
What is the InChIKey of N-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is DPHVNUYPSASHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O2.HI/c1-24-23(28-11-10-18(16-28)19-14-26-27(2)15-19)25-13-17-8-9-21(29-3)22(12-17)30-20-6-4-5-7-20;/h8-9,12,14-15,18,20H,4-7,10-11,13,16H2,1-3H3,(H,24,25);1H.
What are the key properties of N-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide?
N-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 539.46 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111743320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).