N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide

C24H33IN4OS — CID 111749151

IUPACN'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCc1ccc(N2CCOCC2)cc1)N1CCC(CSc2ccccc2)C1.I
InChIInChI=1S/C24H32N4OS.HI/c1-25-24(28-12-11-21(18-28)19-30-23-5-3-2-4-6-23)26-17-20-7-9-22(10-8-20)27-13-15-29-16-14-27;/h2-10,21H,11-19H2,1H3,(H,25,26);1H
InChIKeyJBJKDEHRHSSUHW-UHFFFAOYSA-N
MW552.53 g/mol
LogP4.33
Rot. Bonds6

About N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide

N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111749151) has the molecular formula C24H33IN4OS and a molecular weight of 552.53 g/mol. Its IUPAC name is N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111749151
Molecular FormulaC24H33IN4OS
Molecular Weight552.53 g/mol
Exact Mass552.14
IUPAC NameN'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCc1ccc(N2CCOCC2)cc1)N1CCC(CSc2ccccc2)C1.I
InChIInChI=1S/C24H32N4OS.HI/c1-25-24(28-12-11-21(18-28)19-30-23-5-3-2-4-6-23)26-17-20-7-9-22(10-8-20)27-13-15-29-16-14-27;/h2-10,21H,11-19H2,1H3,(H,25,26);1H
InChIKeyJBJKDEHRHSSUHW-UHFFFAOYSA-N
XLogP4.33
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.53
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111749248
N'-methyl-N-(4-morpholin-4-ylbutyl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111748691
N-(2-bromoprop-2-enyl)-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 119145442
N-(2-amino-2-oxoethyl)-4-[[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 111748869
N-(furan-2-ylmethyl)-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111748677
N,N'-dimethyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111748673
N'-methyl-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111749640
N-[(3-cyanophenyl)methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111749292
3-[[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 111749402
N'-methyl-N-[(1-methylpiperidin-4-yl)methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111749524
N'-methyl-N-[(3-nitrophenyl)methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide
CID 111748830
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide
CID 119145436

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide (CID 111749151) is N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide is C/N=C(/NCc1ccc(N2CCOCC2)cc1)N1CCC(CSc2ccccc2)C1.I.
What is the InChIKey of N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is JBJKDEHRHSSUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4OS.HI/c1-25-24(28-12-11-21(18-28)19-30-23-5-3-2-4-6-23)26-17-20-7-9-22(10-8-20)27-13-15-29-16-14-27;/h2-10,21H,11-19H2,1H3,(H,25,26);1H.
What are the key properties of N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide?
N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 552.53 g/mol, XLogP of 4.33, 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-morpholin-4-ylphenyl)methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111749151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).