ethyl 1-[N-[2-(4-benzylpiperazin-1-yl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate

C23H37N5O2 — CID 111157673

IUPACethyl 1-[N-[2-(4-benzylpiperazin-1-yl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(/C(=N/C)NCCN2CCN(Cc3ccccc3)CC2)CC1
InChIInChI=1S/C23H37N5O2/c1-3-30-22(29)21-9-12-28(13-10-21)23(24-2)25-11-14-26-15-17-27(18-16-26)19-20-7-5-4-6-8-20/h4-8,21H,3,9-19H2,1-2H3,(H,24,25)
InChIKeyNBVAJASZGOIGIM-UHFFFAOYSA-N
MW415.58 g/mol
LogP1.65
Rot. Bonds7

About ethyl 1-[N-[2-(4-benzylpiperazin-1-yl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate

ethyl 1-[N-[2-(4-benzylpiperazin-1-yl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate (PubChem CID 111157673) has the molecular formula C23H37N5O2 and a molecular weight of 415.58 g/mol. Its IUPAC name is ethyl 1-[N-[2-(4-benzylpiperazin-1-yl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[N-[2-(4-benzylpiperazin-1-yl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
PubChem CID111157673
Molecular FormulaC23H37N5O2
Molecular Weight415.58 g/mol
Exact Mass415.29
IUPAC Nameethyl 1-[N-[2-(4-benzylpiperazin-1-yl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(/C(=N/C)NCCN2CCN(Cc3ccccc3)CC2)CC1
InChIInChI=1S/C23H37N5O2/c1-3-30-22(29)21-9-12-28(13-10-21)23(24-2)25-11-14-26-15-17-27(18-16-26)19-20-7-5-4-6-8-20/h4-8,21H,3,9-19H2,1-2H3,(H,24,25)
InChIKeyNBVAJASZGOIGIM-UHFFFAOYSA-N
XLogP1.65
TPSA60.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.58
LogP ≤ 51.65
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'}

Analyze ethyl 1-[N-[2-(4-benzylpiperazin-1-yl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-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 1-[N-[3-(4-benzylpiperazin-1-yl)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111157461
methyl 1-[N-[4-(4-benzylpiperazin-1-yl)butyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111254813
ethyl 1-[N-[(1-benzylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111157847
ethyl 1-[N'-methyl-N-[3-(2-phenylethoxy)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155227
ethyl 1-[N-[(1-benzylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157846
methyl 1-[N'-[2-(4-benzylpiperazin-1-yl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111254809
ethyl 1-[N-[(1-benzylpiperidin-2-yl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111157897
ethyl 1-[N-[2-[(2-chlorobenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111155754
ethyl 1-[N'-methyl-N-[[4-(phenylmethoxymethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111156645
ethyl 1-[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155703
N-[3-(4-benzylpiperazin-1-yl)propyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide
CID 111959165
ethyl 1-[N'-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155325

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N-[2-(4-benzylpiperazin-1-yl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[N-[2-(4-benzylpiperazin-1-yl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate (CID 111157673) is ethyl 1-[N-[2-(4-benzylpiperazin-1-yl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[N-[2-(4-benzylpiperazin-1-yl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[N-[2-(4-benzylpiperazin-1-yl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(/C(=N/C)NCCN2CCN(Cc3ccccc3)CC2)CC1.
What is the InChIKey of ethyl 1-[N-[2-(4-benzylpiperazin-1-yl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
The InChIKey is NBVAJASZGOIGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N5O2/c1-3-30-22(29)21-9-12-28(13-10-21)23(24-2)25-11-14-26-15-17-27(18-16-26)19-20-7-5-4-6-8-20/h4-8,21H,3,9-19H2,1-2H3,(H,24,25).
What are the key properties of ethyl 1-[N-[2-(4-benzylpiperazin-1-yl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
ethyl 1-[N-[2-(4-benzylpiperazin-1-yl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate has a molecular weight of 415.58 g/mol, XLogP of 1.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N-[2-(4-benzylpiperazin-1-yl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 111157673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).