ethyl 4-[[N-ethyl-N'-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate

C23H39N5O2 — CID 111329228

IUPACethyl 4-[[N-ethyl-N'-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCN/C(=N\Cc1ccccc1CN(C)C(C)C)NC1CCN(C(=O)OCC)CC1
InChIInChI=1S/C23H39N5O2/c1-6-24-22(26-21-12-14-28(15-13-21)23(29)30-7-2)25-16-19-10-8-9-11-20(19)17-27(5)18(3)4/h8-11,18,21H,6-7,12-17H2,1-5H3,(H2,24,25,26)
InChIKeyCOGXFLNYGUBENG-UHFFFAOYSA-N
MW417.60 g/mol
LogP3.20
Rot. Bonds8

About ethyl 4-[[N-ethyl-N'-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate

ethyl 4-[[N-ethyl-N'-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111329228) has the molecular formula C23H39N5O2 and a molecular weight of 417.60 g/mol. Its IUPAC name is ethyl 4-[[N-ethyl-N'-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N-ethyl-N'-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111329228
Molecular FormulaC23H39N5O2
Molecular Weight417.60 g/mol
Exact Mass417.31
IUPAC Nameethyl 4-[[N-ethyl-N'-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCN/C(=N\Cc1ccccc1CN(C)C(C)C)NC1CCN(C(=O)OCC)CC1
InChIInChI=1S/C23H39N5O2/c1-6-24-22(26-21-12-14-28(15-13-21)23(29)30-7-2)25-16-19-10-8-9-11-20(19)17-27(5)18(3)4/h8-11,18,21H,6-7,12-17H2,1-5H3,(H2,24,25,26)
InChIKeyCOGXFLNYGUBENG-UHFFFAOYSA-N
XLogP3.20
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.60
LogP ≤ 53.20
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'}

Analyze ethyl 4-[[N-ethyl-N'-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[[N'-[[2-(diethylaminomethyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111330216
1-cyclopropyl-3-ethyl-2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine
CID 110987658
ethyl 4-[[N'-[[2-(dimethylsulfamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111328850
ethyl 4-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111327560
ethyl 4-[[N-ethyl-N'-[[2-(2-methylpropoxy)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328007
ethyl 4-[(N'-benzyl-N-ethylcarbamimidoyl)amino]piperidine-1-carboxylate;hydroiodide
CID 111328651
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111317537
ethyl 4-[[N-ethyl-N'-[4-[methyl(propan-2-yl)amino]butyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111327522
ethyl 4-[[N'-[[4-(dimethylamino)-2-methylphenyl]methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111795957
ethyl 4-[[N-[2-(dimethylamino)-2-oxoethyl]-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111861364
ethyl 4-[[N'-[2-(dimethylamino)-2-phenylethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328683
ethyl 4-[[N'-[[4-(dimethylamino)phenyl]methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329465

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N-ethyl-N'-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N-ethyl-N'-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate (CID 111329228) is ethyl 4-[[N-ethyl-N'-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N-ethyl-N'-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N-ethyl-N'-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate is CCN/C(=N\Cc1ccccc1CN(C)C(C)C)NC1CCN(C(=O)OCC)CC1.
What is the InChIKey of ethyl 4-[[N-ethyl-N'-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is COGXFLNYGUBENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O2/c1-6-24-22(26-21-12-14-28(15-13-21)23(29)30-7-2)25-16-19-10-8-9-11-20(19)17-27(5)18(3)4/h8-11,18,21H,6-7,12-17H2,1-5H3,(H2,24,25,26).
What are the key properties of ethyl 4-[[N-ethyl-N'-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N-ethyl-N'-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 417.60 g/mol, XLogP of 3.20, 8 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(propan-2-yl)amino]methyl]phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111329228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).