N-[(4-tert-butylphenyl)methyl]-N'-methyl-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide

C22H37IN4O — CID 111978503

IUPACN-[(4-tert-butylphenyl)methyl]-N'-methyl-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCc1ccc(C(C)(C)C)cc1)N1CCC(CN2CCOCC2)C1.I
InChIInChI=1S/C22H36N4O.HI/c1-22(2,3)20-7-5-18(6-8-20)15-24-21(23-4)26-10-9-19(17-26)16-25-11-13-27-14-12-25;/h5-8,19H,9-17H2,1-4H3,(H,23,24);1H
InChIKeyYNBBYQGCAQQZBQ-UHFFFAOYSA-N
MW500.47 g/mol
LogP3.33
Rot. Bonds4

About N-[(4-tert-butylphenyl)methyl]-N'-methyl-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide

N-[(4-tert-butylphenyl)methyl]-N'-methyl-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111978503) has the molecular formula C22H37IN4O and a molecular weight of 500.47 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)methyl]-N'-methyl-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[(4-tert-butylphenyl)methyl]-N'-methyl-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111978503
Molecular FormulaC22H37IN4O
Molecular Weight500.47 g/mol
Exact Mass500.20
IUPAC NameN-[(4-tert-butylphenyl)methyl]-N'-methyl-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCc1ccc(C(C)(C)C)cc1)N1CCC(CN2CCOCC2)C1.I
InChIInChI=1S/C22H36N4O.HI/c1-22(2,3)20-7-5-18(6-8-20)15-24-21(23-4)26-10-9-19(17-26)16-25-11-13-27-14-12-25;/h5-8,19H,9-17H2,1-4H3,(H,23,24);1H
InChIKeyYNBBYQGCAQQZBQ-UHFFFAOYSA-N
XLogP3.33
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.47
LogP ≤ 53.33
H-Bond Donors ≤ 51
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-bromophenyl)methyl]-N'-methyl-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide
CID 111978498
N-[(4-bromophenyl)methyl]-N'-methyl-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111978469
N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N'-methyl-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111997396
N'-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111749248
N-(2,2-dicyclopropylethyl)-N'-methyl-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 75425469
3-benzyl-N'-methyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111725060
N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N'-methyl-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 109395655
N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111749151
3-(methoxymethyl)-N-[[4-(methoxymethyl)phenyl]methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111737766
3-(methoxymethyl)-N-[(4-methoxyphenyl)methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111737722
N-[(4-methylphenyl)methyl]-4-(morpholin-4-ylmethyl)piperidine-1-carboxamide
CID 20907522
4-(4-tert-butylphenyl)-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]butan-1-one
CID 110353819

Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylphenyl)methyl]-N'-methyl-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[(4-tert-butylphenyl)methyl]-N'-methyl-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide (CID 111978503) is N-[(4-tert-butylphenyl)methyl]-N'-methyl-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[(4-tert-butylphenyl)methyl]-N'-methyl-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[(4-tert-butylphenyl)methyl]-N'-methyl-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide is C/N=C(/NCc1ccc(C(C)(C)C)cc1)N1CCC(CN2CCOCC2)C1.I.
What is the InChIKey of N-[(4-tert-butylphenyl)methyl]-N'-methyl-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is YNBBYQGCAQQZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O.HI/c1-22(2,3)20-7-5-18(6-8-20)15-24-21(23-4)26-10-9-19(17-26)16-25-11-13-27-14-12-25;/h5-8,19H,9-17H2,1-4H3,(H,23,24);1H.
What are the key properties of N-[(4-tert-butylphenyl)methyl]-N'-methyl-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide?
N-[(4-tert-butylphenyl)methyl]-N'-methyl-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 500.47 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylphenyl)methyl]-N'-methyl-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111978503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).