4-(2-methoxyphenyl)-N'-methyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]piperazine-1-carboximidamide

C22H35N5O2S — CID 111132861

IUPAC4-(2-methoxyphenyl)-N'-methyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCC1(N2CCOCC2)CCSC1)N1CCN(c2ccccc2OC)CC1
InChIInChI=1S/C22H35N5O2S/c1-23-21(24-17-22(7-16-30-18-22)27-12-14-29-15-13-27)26-10-8-25(9-11-26)19-5-3-4-6-20(19)28-2/h3-6H,7-18H2,1-2H3,(H,23,24)
InChIKeyUIGSVBUPFBYUCT-UHFFFAOYSA-N
MW433.62 g/mol
LogP1.60
Rot. Bonds5

About 4-(2-methoxyphenyl)-N'-methyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]piperazine-1-carboximidamide

4-(2-methoxyphenyl)-N'-methyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]piperazine-1-carboximidamide (PubChem CID 111132861) has the molecular formula C22H35N5O2S and a molecular weight of 433.62 g/mol. Its IUPAC name is 4-(2-methoxyphenyl)-N'-methyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(2-methoxyphenyl)-N'-methyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]piperazine-1-carboximidamide
PubChem CID111132861
Molecular FormulaC22H35N5O2S
Molecular Weight433.62 g/mol
Exact Mass433.25
IUPAC Name4-(2-methoxyphenyl)-N'-methyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCC1(N2CCOCC2)CCSC1)N1CCN(c2ccccc2OC)CC1
InChIInChI=1S/C22H35N5O2S/c1-23-21(24-17-22(7-16-30-18-22)27-12-14-29-15-13-27)26-10-8-25(9-11-26)19-5-3-4-6-20(19)28-2/h3-6H,7-18H2,1-2H3,(H,23,24)
InChIKeyUIGSVBUPFBYUCT-UHFFFAOYSA-N
XLogP1.60
TPSA52.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.62
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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]-3-phenylpyrrolidine-1-carboximidamide
CID 111723939
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine
CID 111878587
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 111865077
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
3-methoxy-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-4-phenylmethoxybenzamide
CID 55658528
1-(3,5-dimethoxyphenyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea
CID 55696410
1-(4-methoxyphenyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea
CID 42960503
4-(2-methoxyphenyl)-N'-methyl-N-(3-methylbutyl)piperazine-1-carboximidamide
CID 111133651
4-(2-methoxyphenyl)-N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111133328
4-(2-methoxyphenyl)-N'-methyl-N-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide
CID 111983705
N-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111133655

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyphenyl)-N'-methyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]piperazine-1-carboximidamide?
The IUPAC name of 4-(2-methoxyphenyl)-N'-methyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]piperazine-1-carboximidamide (CID 111132861) is 4-(2-methoxyphenyl)-N'-methyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-(2-methoxyphenyl)-N'-methyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-(2-methoxyphenyl)-N'-methyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]piperazine-1-carboximidamide is C/N=C(\NCC1(N2CCOCC2)CCSC1)N1CCN(c2ccccc2OC)CC1.
What is the InChIKey of 4-(2-methoxyphenyl)-N'-methyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]piperazine-1-carboximidamide?
The InChIKey is UIGSVBUPFBYUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O2S/c1-23-21(24-17-22(7-16-30-18-22)27-12-14-29-15-13-27)26-10-8-25(9-11-26)19-5-3-4-6-20(19)28-2/h3-6H,7-18H2,1-2H3,(H,23,24).
What are the key properties of 4-(2-methoxyphenyl)-N'-methyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]piperazine-1-carboximidamide?
4-(2-methoxyphenyl)-N'-methyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]piperazine-1-carboximidamide has a molecular weight of 433.62 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyphenyl)-N'-methyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111132861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).