N'-methyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-phenylpyrrolidine-1-carboximidamide

C21H32N4OS — CID 111723939

IUPACN'-methyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-phenylpyrrolidine-1-carboximidamide
SMILESC/N=C(/NCC1(N2CCOCC2)CCSC1)N1CCC(c2ccccc2)C1
InChIInChI=1S/C21H32N4OS/c1-22-20(24-9-7-19(15-24)18-5-3-2-4-6-18)23-16-21(8-14-27-17-21)25-10-12-26-13-11-25/h2-6,19H,7-17H2,1H3,(H,22,23)
InChIKeyHADLMEINFLWOIB-UHFFFAOYSA-N
MW388.58 g/mol
LogP2.26
Rot. Bonds4

About N'-methyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-phenylpyrrolidine-1-carboximidamide

N'-methyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-phenylpyrrolidine-1-carboximidamide (PubChem CID 111723939) has the molecular formula C21H32N4OS and a molecular weight of 388.58 g/mol. Its IUPAC name is N'-methyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-phenylpyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-phenylpyrrolidine-1-carboximidamide
PubChem CID111723939
Molecular FormulaC21H32N4OS
Molecular Weight388.58 g/mol
Exact Mass388.23
IUPAC NameN'-methyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-phenylpyrrolidine-1-carboximidamide
SMILESC/N=C(/NCC1(N2CCOCC2)CCSC1)N1CCC(c2ccccc2)C1
InChIInChI=1S/C21H32N4OS/c1-22-20(24-9-7-19(15-24)18-5-3-2-4-6-18)23-16-21(8-14-27-17-21)25-10-12-26-13-11-25/h2-6,19H,7-17H2,1H3,(H,22,23)
InChIKeyHADLMEINFLWOIB-UHFFFAOYSA-N
XLogP2.26
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.58
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-methyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111301851
4-(2-methoxyphenyl)-N'-methyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]piperazine-1-carboximidamide
CID 111132861
2-methyl-1-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 110947889
1-[(2-chlorophenyl)methyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine
CID 111174292
N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111724066
N-ethyl-N'-methyl-3-phenylpyrrolidine-1-carboximidamide
CID 111722745
N'-methyl-N-(2-morpholin-4-yl-2-phenylethyl)-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111722762
N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide
CID 51125025
1-(2,3-dihydro-1H-inden-1-ylmethyl)-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine
CID 119140323
1-cyclohexyl-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine
CID 110957024
1-[(3-fluorophenyl)methyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine
CID 111876329
1-[3-(N-ethylanilino)propyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 111390262

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-phenylpyrrolidine-1-carboximidamide?
The IUPAC name of N'-methyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-phenylpyrrolidine-1-carboximidamide (CID 111723939) is N'-methyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-phenylpyrrolidine-1-carboximidamide.
What is the SMILES notation for N'-methyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-phenylpyrrolidine-1-carboximidamide?
The canonical SMILES for N'-methyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-phenylpyrrolidine-1-carboximidamide is C/N=C(/NCC1(N2CCOCC2)CCSC1)N1CCC(c2ccccc2)C1.
What is the InChIKey of N'-methyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-phenylpyrrolidine-1-carboximidamide?
The InChIKey is HADLMEINFLWOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4OS/c1-22-20(24-9-7-19(15-24)18-5-3-2-4-6-18)23-16-21(8-14-27-17-21)25-10-12-26-13-11-25/h2-6,19H,7-17H2,1H3,(H,22,23).
What are the key properties of N'-methyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-phenylpyrrolidine-1-carboximidamide?
N'-methyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-phenylpyrrolidine-1-carboximidamide has a molecular weight of 388.58 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-phenylpyrrolidine-1-carboximidamide is sourced from PubChem (CID 111723939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).