ethyl 4-[[N'-[[2-(diethylaminomethyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate

C23H39N5O2 — CID 111330216

IUPACethyl 4-[[N'-[[2-(diethylaminomethyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCN/C(=N\Cc1ccccc1CN(CC)CC)NC1CCN(C(=O)OCC)CC1
InChIInChI=1S/C23H39N5O2/c1-5-24-22(26-21-13-15-28(16-14-21)23(29)30-8-4)25-17-19-11-9-10-12-20(19)18-27(6-2)7-3/h9-12,21H,5-8,13-18H2,1-4H3,(H2,24,25,26)
InChIKeyUBWHJZGJKALJRX-UHFFFAOYSA-N
MW417.60 g/mol
LogP3.20
Rot. Bonds9

About ethyl 4-[[N'-[[2-(diethylaminomethyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate

ethyl 4-[[N'-[[2-(diethylaminomethyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111330216) has the molecular formula C23H39N5O2 and a molecular weight of 417.60 g/mol. Its IUPAC name is ethyl 4-[[N'-[[2-(diethylaminomethyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N'-[[2-(diethylaminomethyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111330216
Molecular FormulaC23H39N5O2
Molecular Weight417.60 g/mol
Exact Mass417.31
IUPAC Nameethyl 4-[[N'-[[2-(diethylaminomethyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCN/C(=N\Cc1ccccc1CN(CC)CC)NC1CCN(C(=O)OCC)CC1
InChIInChI=1S/C23H39N5O2/c1-5-24-22(26-21-13-15-28(16-14-21)23(29)30-8-4)25-17-19-11-9-10-12-20(19)18-27(6-2)7-3/h9-12,21H,5-8,13-18H2,1-4H3,(H2,24,25,26)
InChIKeyUBWHJZGJKALJRX-UHFFFAOYSA-N
XLogP3.20
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
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'-[[2-(diethylaminomethyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[[N-ethyl-N'-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111329228
ethyl 4-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111327560
ethyl 4-[[N'-[[2-(dimethylsulfamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111328850
ethyl 4-[(N'-benzyl-N-ethylcarbamimidoyl)amino]piperidine-1-carboxylate;hydroiodide
CID 111328651
2-[[2-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111319339
ethyl 4-[[N-ethyl-N'-[[2-(2-methylpropoxy)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328007
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-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111328040
ethyl 4-[[N-ethyl-N'-(naphthalen-2-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327607
ethyl 4-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111330082
ethyl 4-[[N'-[2-(benzenesulfinyl)ethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111785153

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-[[2-(diethylaminomethyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N'-[[2-(diethylaminomethyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate (CID 111330216) is ethyl 4-[[N'-[[2-(diethylaminomethyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N'-[[2-(diethylaminomethyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N'-[[2-(diethylaminomethyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate is CCN/C(=N\Cc1ccccc1CN(CC)CC)NC1CCN(C(=O)OCC)CC1.
What is the InChIKey of ethyl 4-[[N'-[[2-(diethylaminomethyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is UBWHJZGJKALJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O2/c1-5-24-22(26-21-13-15-28(16-14-21)23(29)30-8-4)25-17-19-11-9-10-12-20(19)18-27(6-2)7-3/h9-12,21H,5-8,13-18H2,1-4H3,(H2,24,25,26).
What are the key properties of ethyl 4-[[N'-[[2-(diethylaminomethyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N'-[[2-(diethylaminomethyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 417.60 g/mol, XLogP of 3.20, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-[[2-(diethylaminomethyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111330216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).