ethyl 4-[[N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]piperidine-1-carboxylate

C19H31N5O2S — CID 111029870

IUPACethyl 4-[[N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(N)=N/CC(c2cccs2)N2CCCC2)CC1
InChIInChI=1S/C19H31N5O2S/c1-2-26-19(25)24-11-7-15(8-12-24)22-18(20)21-14-16(17-6-5-13-27-17)23-9-3-4-10-23/h5-6,13,15-16H,2-4,7-12,14H2,1H3,(H3,20,21,22)
InChIKeySQCJLCHYIYCBFU-UHFFFAOYSA-N
MW393.56 g/mol
LogP2.41
Rot. Bonds6

About ethyl 4-[[N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]piperidine-1-carboxylate

ethyl 4-[[N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111029870) has the molecular formula C19H31N5O2S and a molecular weight of 393.56 g/mol. Its IUPAC name is ethyl 4-[[N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111029870
Molecular FormulaC19H31N5O2S
Molecular Weight393.56 g/mol
Exact Mass393.22
IUPAC Nameethyl 4-[[N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(N)=N/CC(c2cccs2)N2CCCC2)CC1
InChIInChI=1S/C19H31N5O2S/c1-2-26-19(25)24-11-7-15(8-12-24)22-18(20)21-14-16(17-6-5-13-27-17)23-9-3-4-10-23/h5-6,13,15-16H,2-4,7-12,14H2,1H3,(H3,20,21,22)
InChIKeySQCJLCHYIYCBFU-UHFFFAOYSA-N
XLogP2.41
TPSA83.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.56
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

ethyl 4-[[N'-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111030448
ethyl 4-[[N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111820078
ethyl 4-[[N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111026488
ethyl 4-[[N'-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111030447
ethyl 4-[(2-amino-2-thiophen-2-ylacetyl)amino]piperidine-1-carboxylate
CID 115285967
ethyl 4-[[N'-(2-hydroxy-2-thiophen-2-ylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111823829
ethyl 4-[[N'-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111037608
ethyl 4-[[N'-[2-(2-chlorophenyl)-2-hydroxyethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111801062
ethyl 4-[[N'-(2-methylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 110912111
ethyl 4-[[N'-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111328704
1-cyclopropyl-3-ethyl-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 110988881
ethyl 4-[[N'-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328703

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]piperidine-1-carboxylate (CID 111029870) is ethyl 4-[[N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N/C(N)=N/CC(c2cccs2)N2CCCC2)CC1.
What is the InChIKey of ethyl 4-[[N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is SQCJLCHYIYCBFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O2S/c1-2-26-19(25)24-11-7-15(8-12-24)22-18(20)21-14-16(17-6-5-13-27-17)23-9-3-4-10-23/h5-6,13,15-16H,2-4,7-12,14H2,1H3,(H3,20,21,22).
What are the key properties of ethyl 4-[[N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 393.56 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111029870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).