3-(4-methoxyphenyl)-N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]pyrrolidine-1-carboximidamide

C24H34N4OS — CID 111732113

IUPAC3-(4-methoxyphenyl)-N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]pyrrolidine-1-carboximidamide
SMILESC/N=C(\NCC1CCN(Cc2cccs2)CC1)N1CCC(c2ccc(OC)cc2)C1
InChIInChI=1S/C24H34N4OS/c1-25-24(28-14-11-21(17-28)20-5-7-22(29-2)8-6-20)26-16-19-9-12-27(13-10-19)18-23-4-3-15-30-23/h3-8,15,19,21H,9-14,16-18H2,1-2H3,(H,25,26)
InChIKeyDJBBTDGIWPTETR-UHFFFAOYSA-N
MW426.63 g/mol
LogP4.03
Rot. Bonds6

About 3-(4-methoxyphenyl)-N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]pyrrolidine-1-carboximidamide

3-(4-methoxyphenyl)-N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]pyrrolidine-1-carboximidamide (PubChem CID 111732113) has the molecular formula C24H34N4OS and a molecular weight of 426.63 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]pyrrolidine-1-carboximidamide
PubChem CID111732113
Molecular FormulaC24H34N4OS
Molecular Weight426.63 g/mol
Exact Mass426.25
IUPAC Name3-(4-methoxyphenyl)-N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]pyrrolidine-1-carboximidamide
SMILESC/N=C(\NCC1CCN(Cc2cccs2)CC1)N1CCC(c2ccc(OC)cc2)C1
InChIInChI=1S/C24H34N4OS/c1-25-24(28-14-11-21(17-28)20-5-7-22(29-2)8-6-20)26-16-19-9-12-27(13-10-19)18-23-4-3-15-30-23/h3-8,15,19,21H,9-14,16-18H2,1-2H3,(H,25,26)
InChIKeyDJBBTDGIWPTETR-UHFFFAOYSA-N
XLogP4.03
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.63
LogP ≤ 54.03
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-[(1-ethylpyrrolidin-3-yl)methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111731918
3-(methoxymethyl)-N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]pyrrolidine-1-carboximidamide
CID 111736379
N'-methyl-4-(oxan-2-ylmethoxy)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]piperidine-1-carboximidamide
CID 109446895
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 111184079
3-(4-methoxyphenyl)-N'-methyl-N-propylpyrrolidine-1-carboximidamide
CID 111731071
ethyl 4-[N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111163658
N-[(1,1-dioxothiolan-3-yl)methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111731568
4-(3-methoxyphenyl)-N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111290894
1-[(4-methoxyphenyl)methyl]-1-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]urea
CID 48964602
N'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-(thiophen-2-ylmethyl)piperazine-1-carboximidamide
CID 111367413
2-methyl-1-propan-2-yl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
CID 111125522
3-(methoxymethyl)-N'-methyl-N-(thiophen-2-ylmethyl)pyrrolidine-1-carboximidamide
CID 111735055

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]pyrrolidine-1-carboximidamide?
The IUPAC name of 3-(4-methoxyphenyl)-N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]pyrrolidine-1-carboximidamide (CID 111732113) is 3-(4-methoxyphenyl)-N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for 3-(4-methoxyphenyl)-N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]pyrrolidine-1-carboximidamide?
The canonical SMILES for 3-(4-methoxyphenyl)-N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]pyrrolidine-1-carboximidamide is C/N=C(\NCC1CCN(Cc2cccs2)CC1)N1CCC(c2ccc(OC)cc2)C1.
What is the InChIKey of 3-(4-methoxyphenyl)-N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]pyrrolidine-1-carboximidamide?
The InChIKey is DJBBTDGIWPTETR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4OS/c1-25-24(28-14-11-21(17-28)20-5-7-22(29-2)8-6-20)26-16-19-9-12-27(13-10-19)18-23-4-3-15-30-23/h3-8,15,19,21H,9-14,16-18H2,1-2H3,(H,25,26).
What are the key properties of 3-(4-methoxyphenyl)-N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]pyrrolidine-1-carboximidamide?
3-(4-methoxyphenyl)-N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]pyrrolidine-1-carboximidamide has a molecular weight of 426.63 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111732113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).