ethyl 4-[[N-ethyl-N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate

C19H32N4O2S — CID 111516205

IUPACethyl 4-[[N-ethyl-N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCN/C(=N\CC(C)Cc1cccs1)NC1CCN(C(=O)OCC)CC1
InChIInChI=1S/C19H32N4O2S/c1-4-20-18(21-14-15(3)13-17-7-6-12-26-17)22-16-8-10-23(11-9-16)19(24)25-5-2/h6-7,12,15-16H,4-5,8-11,13-14H2,1-3H3,(H2,20,21,22)
InChIKeyOIDLNVFKJIRMQN-UHFFFAOYSA-N
MW380.56 g/mol
LogP3.10
Rot. Bonds7

About ethyl 4-[[N-ethyl-N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate

ethyl 4-[[N-ethyl-N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111516205) has the molecular formula C19H32N4O2S and a molecular weight of 380.56 g/mol. Its IUPAC name is ethyl 4-[[N-ethyl-N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N-ethyl-N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111516205
Molecular FormulaC19H32N4O2S
Molecular Weight380.56 g/mol
Exact Mass380.22
IUPAC Nameethyl 4-[[N-ethyl-N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCN/C(=N\CC(C)Cc1cccs1)NC1CCN(C(=O)OCC)CC1
InChIInChI=1S/C19H32N4O2S/c1-4-20-18(21-14-15(3)13-17-7-6-12-26-17)22-16-8-10-23(11-9-16)19(24)25-5-2/h6-7,12,15-16H,4-5,8-11,13-14H2,1-3H3,(H2,20,21,22)
InChIKeyOIDLNVFKJIRMQN-UHFFFAOYSA-N
XLogP3.10
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.56
LogP ≤ 53.10
H-Bond Donors ≤ 52
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

ethyl 4-[[N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111820078
1-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111515345
1-cyclopropyl-3-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111495559
ethyl 4-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111327230
ethyl 4-(1-thiophen-2-ylpropan-2-ylamino)piperidine-1-carboxylate
CID 43783023
ethyl 4-[[N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111026488
ethyl 4-[[N-ethyl-N'-[2-(4-methylphenoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111788511
ethyl 4-[[N-ethyl-N'-(3-methoxy-2-methyl-3-oxopropyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111328742
ethyl 4-[[N-ethyl-N'-(2-methyl-3-pyrazol-1-ylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327959
1,3-diethyl-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111465195
ethyl 4-[[N'-[2-(dimethylamino)-2-phenylethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328683
ethyl 4-[[N'-[2-(3-chlorophenoxy)propyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111516211

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N-ethyl-N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N-ethyl-N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate (CID 111516205) is ethyl 4-[[N-ethyl-N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N-ethyl-N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N-ethyl-N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate is CCN/C(=N\CC(C)Cc1cccs1)NC1CCN(C(=O)OCC)CC1.
What is the InChIKey of ethyl 4-[[N-ethyl-N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is OIDLNVFKJIRMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O2S/c1-4-20-18(21-14-15(3)13-17-7-6-12-26-17)22-16-8-10-23(11-9-16)19(24)25-5-2/h6-7,12,15-16H,4-5,8-11,13-14H2,1-3H3,(H2,20,21,22).
What are the key properties of ethyl 4-[[N-ethyl-N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N-ethyl-N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 380.56 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N-ethyl-N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111516205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).