N'-methyl-3-(phenylmethoxymethyl)-N-(1H-pyrazol-5-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide

C18H26IN5O — CID 111525751

IUPACN'-methyl-3-(phenylmethoxymethyl)-N-(1H-pyrazol-5-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccn[nH]1)N1CCC(COCc2ccccc2)C1.I
InChIInChI=1S/C18H25N5O.HI/c1-19-18(20-11-17-7-9-21-22-17)23-10-8-16(12-23)14-24-13-15-5-3-2-4-6-15;/h2-7,9,16H,8,10-14H2,1H3,(H,19,20)(H,21,22);1H
InChIKeyUYUDYDRUAZSBNH-UHFFFAOYSA-N
MW455.34 g/mol
LogP2.64
Rot. Bonds6

About N'-methyl-3-(phenylmethoxymethyl)-N-(1H-pyrazol-5-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide

N'-methyl-3-(phenylmethoxymethyl)-N-(1H-pyrazol-5-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111525751) has the molecular formula C18H26IN5O and a molecular weight of 455.34 g/mol. Its IUPAC name is N'-methyl-3-(phenylmethoxymethyl)-N-(1H-pyrazol-5-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-3-(phenylmethoxymethyl)-N-(1H-pyrazol-5-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111525751
Molecular FormulaC18H26IN5O
Molecular Weight455.34 g/mol
Exact Mass455.12
IUPAC NameN'-methyl-3-(phenylmethoxymethyl)-N-(1H-pyrazol-5-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccn[nH]1)N1CCC(COCc2ccccc2)C1.I
InChIInChI=1S/C18H25N5O.HI/c1-19-18(20-11-17-7-9-21-22-17)23-10-8-16(12-23)14-24-13-15-5-3-2-4-6-15;/h2-7,9,16H,8,10-14H2,1H3,(H,19,20)(H,21,22);1H
InChIKeyUYUDYDRUAZSBNH-UHFFFAOYSA-N
XLogP2.64
TPSA65.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.34
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[[4-(ethoxymethyl)phenyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111526281
N-ethyl-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111525711
N-[[2-(methoxymethyl)phenyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111525681
N-(3-ethoxypropyl)-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111526037
N-(4-ethoxybutyl)-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111525695
N-[(4-methoxyphenyl)methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111526725
N-[[4-(dimethylamino)phenyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111526218
N'-methyl-3-(phenylmethoxymethyl)-N-[(2-phenylmethoxy-4-pyridinyl)methyl]pyrrolidine-1-carboximidamide
CID 111526272
N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111525735
N-[(6-chloro-3-pyridinyl)methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111526770
N'-methyl-3-(phenylmethoxymethyl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111526758
N-(2-methoxyethyl)-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111526973

Frequently Asked Questions

What is the IUPAC name of N'-methyl-3-(phenylmethoxymethyl)-N-(1H-pyrazol-5-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-3-(phenylmethoxymethyl)-N-(1H-pyrazol-5-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide (CID 111525751) is N'-methyl-3-(phenylmethoxymethyl)-N-(1H-pyrazol-5-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-3-(phenylmethoxymethyl)-N-(1H-pyrazol-5-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-3-(phenylmethoxymethyl)-N-(1H-pyrazol-5-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide is C/N=C(\NCc1ccn[nH]1)N1CCC(COCc2ccccc2)C1.I.
What is the InChIKey of N'-methyl-3-(phenylmethoxymethyl)-N-(1H-pyrazol-5-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is UYUDYDRUAZSBNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O.HI/c1-19-18(20-11-17-7-9-21-22-17)23-10-8-16(12-23)14-24-13-15-5-3-2-4-6-15;/h2-7,9,16H,8,10-14H2,1H3,(H,19,20)(H,21,22);1H.
What are the key properties of N'-methyl-3-(phenylmethoxymethyl)-N-(1H-pyrazol-5-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide?
N'-methyl-3-(phenylmethoxymethyl)-N-(1H-pyrazol-5-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 455.34 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-3-(phenylmethoxymethyl)-N-(1H-pyrazol-5-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111525751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).