ethyl 4-[N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide

C20H34IN5O2S — CID 111163658

IUPACethyl 4-[N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCN(/C(=N/C)NCC2CCN(Cc3cccs3)CC2)CC1.I
InChIInChI=1S/C20H33N5O2S.HI/c1-3-27-20(26)25-12-10-24(11-13-25)19(21-2)22-15-17-6-8-23(9-7-17)16-18-5-4-14-28-18;/h4-5,14,17H,3,6-13,15-16H2,1-2H3,(H,21,22);1H
InChIKeyJSJQSEMYPDRAQV-UHFFFAOYSA-N
MW535.50 g/mol
LogP2.93
Rot. Bonds5

About ethyl 4-[N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide

ethyl 4-[N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide (PubChem CID 111163658) has the molecular formula C20H34IN5O2S and a molecular weight of 535.50 g/mol. Its IUPAC name is ethyl 4-[N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
PubChem CID111163658
Molecular FormulaC20H34IN5O2S
Molecular Weight535.50 g/mol
Exact Mass535.15
IUPAC Nameethyl 4-[N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCN(/C(=N/C)NCC2CCN(Cc3cccs3)CC2)CC1.I
InChIInChI=1S/C20H33N5O2S.HI/c1-3-27-20(26)25-12-10-24(11-13-25)19(21-2)22-15-17-6-8-23(9-7-17)16-18-5-4-14-28-18;/h4-5,14,17H,3,6-13,15-16H2,1-2H3,(H,21,22);1H
InChIKeyJSJQSEMYPDRAQV-UHFFFAOYSA-N
XLogP2.93
TPSA60.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.50
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

Analyze ethyl 4-[N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide with MolForge

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Related Compounds

N'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-(thiophen-2-ylmethyl)piperazine-1-carboximidamide
CID 111367413
ethyl 1-[N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993374
2-amino-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]acetamide
CID 119865468
ethyl 1-[N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]carbamimidoyl]piperidine-3-carboxylate
CID 110993375
4-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]pentanamide
CID 49056824
ethyl 2-[1-(thiophen-2-ylmethyl)piperidin-4-yl]acetate
CID 10849452
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 109432818
4-(methylamino)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]butanamide
CID 119865435
2-amino-2-(4-methylphenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]acetamide
CID 120669950
3-(4-methoxyphenyl)-N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]pyrrolidine-1-carboximidamide
CID 111732113
2-(cyclopropylmethyl)-1-ethyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111869881
1-butyl-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
CID 111150815

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The IUPAC name of ethyl 4-[N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide (CID 111163658) is ethyl 4-[N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 4-[N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The canonical SMILES for ethyl 4-[N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide is CCOC(=O)N1CCN(/C(=N/C)NCC2CCN(Cc3cccs3)CC2)CC1.I.
What is the InChIKey of ethyl 4-[N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The InChIKey is JSJQSEMYPDRAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O2S.HI/c1-3-27-20(26)25-12-10-24(11-13-25)19(21-2)22-15-17-6-8-23(9-7-17)16-18-5-4-14-28-18;/h4-5,14,17H,3,6-13,15-16H2,1-2H3,(H,21,22);1H.
What are the key properties of ethyl 4-[N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
ethyl 4-[N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide has a molecular weight of 535.50 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111163658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).