N'-methyl-3-phenyl-N-[(1-propan-2-ylpiperidin-3-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide

C21H35IN4 — CID 111722758

IUPACN'-methyl-3-phenyl-N-[(1-propan-2-ylpiperidin-3-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCC1CCCN(C(C)C)C1)N1CCC(c2ccccc2)C1.I
InChIInChI=1S/C21H34N4.HI/c1-17(2)24-12-7-8-18(15-24)14-23-21(22-3)25-13-11-20(16-25)19-9-5-4-6-10-19;/h4-6,9-10,17-18,20H,7-8,11-16H2,1-3H3,(H,22,23);1H
InChIKeyOXDVRKIPOYCRGM-UHFFFAOYSA-N
MW470.44 g/mol
LogP3.79
Rot. Bonds4

About N'-methyl-3-phenyl-N-[(1-propan-2-ylpiperidin-3-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide

N'-methyl-3-phenyl-N-[(1-propan-2-ylpiperidin-3-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111722758) has the molecular formula C21H35IN4 and a molecular weight of 470.44 g/mol. Its IUPAC name is N'-methyl-3-phenyl-N-[(1-propan-2-ylpiperidin-3-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-3-phenyl-N-[(1-propan-2-ylpiperidin-3-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111722758
Molecular FormulaC21H35IN4
Molecular Weight470.44 g/mol
Exact Mass470.19
IUPAC NameN'-methyl-3-phenyl-N-[(1-propan-2-ylpiperidin-3-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCC1CCCN(C(C)C)C1)N1CCC(c2ccccc2)C1.I
InChIInChI=1S/C21H34N4.HI/c1-17(2)24-12-7-8-18(15-24)14-23-21(22-3)25-13-11-20(16-25)19-9-5-4-6-10-19;/h4-6,9-10,17-18,20H,7-8,11-16H2,1-3H3,(H,22,23);1H
InChIKeyOXDVRKIPOYCRGM-UHFFFAOYSA-N
XLogP3.79
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.44
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-dimethyl-N-[(1-propan-2-ylpiperidin-3-yl)methyl]piperidine-1-carboximidamide
CID 111144878
N'-methyl-3-phenyl-N-[(1-propylpiperidin-4-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111723824
N',3,5-trimethyl-N-[(1-propan-2-ylpiperidin-3-yl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111153844
N-ethyl-N'-methyl-3-phenylpyrrolidine-1-carboximidamide
CID 111722745
N'-methyl-3-phenyl-N-prop-2-enylpyrrolidine-1-carboximidamide;hydroiodide
CID 111722886
N'-methyl-3-morpholin-4-yl-N-[(1-propan-2-ylpiperidin-3-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111725842
N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111724066
N'-methyl-3-phenyl-N-(3,3,3-trifluoropropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111992856
4-(2,3-dimethylphenyl)-N'-methyl-N-[(1-propan-2-ylpiperidin-3-yl)methyl]piperazine-1-carboximidamide
CID 111238595
N'-methyl-N-[2-(4-methylpiperazin-1-yl)propyl]-3-phenylpyrrolidine-1-carboximidamide
CID 111722735
2-methyl-1-(2-phenylethyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 111135193
2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111620763

Frequently Asked Questions

What is the IUPAC name of N'-methyl-3-phenyl-N-[(1-propan-2-ylpiperidin-3-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-3-phenyl-N-[(1-propan-2-ylpiperidin-3-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide (CID 111722758) is N'-methyl-3-phenyl-N-[(1-propan-2-ylpiperidin-3-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-3-phenyl-N-[(1-propan-2-ylpiperidin-3-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-3-phenyl-N-[(1-propan-2-ylpiperidin-3-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide is C/N=C(\NCC1CCCN(C(C)C)C1)N1CCC(c2ccccc2)C1.I.
What is the InChIKey of N'-methyl-3-phenyl-N-[(1-propan-2-ylpiperidin-3-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is OXDVRKIPOYCRGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4.HI/c1-17(2)24-12-7-8-18(15-24)14-23-21(22-3)25-13-11-20(16-25)19-9-5-4-6-10-19;/h4-6,9-10,17-18,20H,7-8,11-16H2,1-3H3,(H,22,23);1H.
What are the key properties of N'-methyl-3-phenyl-N-[(1-propan-2-ylpiperidin-3-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide?
N'-methyl-3-phenyl-N-[(1-propan-2-ylpiperidin-3-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 470.44 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-3-phenyl-N-[(1-propan-2-ylpiperidin-3-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111722758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).