ethyl 1-[N-ethyl-N'-[2-(1-phenylpyrazol-4-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate

C22H31N5O2 — CID 111157342

IUPACethyl 1-[N-ethyl-N'-[2-(1-phenylpyrazol-4-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate
SMILESCCN/C(=N\CCc1cnn(-c2ccccc2)c1)N1CCC(C(=O)OCC)CC1
InChIInChI=1S/C22H31N5O2/c1-3-23-22(26-14-11-19(12-15-26)21(28)29-4-2)24-13-10-18-16-25-27(17-18)20-8-6-5-7-9-20/h5-9,16-17,19H,3-4,10-15H2,1-2H3,(H,23,24)
InChIKeyGJJDZKYPWDFWRX-UHFFFAOYSA-N
MW397.52 g/mol
LogP2.66
Rot. Bonds7

About ethyl 1-[N-ethyl-N'-[2-(1-phenylpyrazol-4-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate

ethyl 1-[N-ethyl-N'-[2-(1-phenylpyrazol-4-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate (PubChem CID 111157342) has the molecular formula C22H31N5O2 and a molecular weight of 397.52 g/mol. Its IUPAC name is ethyl 1-[N-ethyl-N'-[2-(1-phenylpyrazol-4-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[N-ethyl-N'-[2-(1-phenylpyrazol-4-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate
PubChem CID111157342
Molecular FormulaC22H31N5O2
Molecular Weight397.52 g/mol
Exact Mass397.25
IUPAC Nameethyl 1-[N-ethyl-N'-[2-(1-phenylpyrazol-4-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate
SMILESCCN/C(=N\CCc1cnn(-c2ccccc2)c1)N1CCC(C(=O)OCC)CC1
InChIInChI=1S/C22H31N5O2/c1-3-23-22(26-14-11-19(12-15-26)21(28)29-4-2)24-13-10-18-16-25-27(17-18)20-8-6-5-7-9-20/h5-9,16-17,19H,3-4,10-15H2,1-2H3,(H,23,24)
InChIKeyGJJDZKYPWDFWRX-UHFFFAOYSA-N
XLogP2.66
TPSA71.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 52.66
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'}

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Related Compounds

N-ethyl-N'-[2-(1-phenylpyrazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110956679
N-ethyl-3-phenyl-N'-[2-(1-phenylpyrazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111723550
ethyl 1-[2-(1-phenylpyrazol-4-yl)acetyl]piperidine-4-carboxylate
CID 31763477
ethyl 1-[N'-[2-(3,5-difluorophenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156848
N-ethyl-N'-[2-(1-phenylpyrazol-4-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205333
ethyl 1-[N-ethyl-N'-[4-(2-phenylethoxy)butyl]carbamimidoyl]piperidine-4-carboxylate
CID 111157853
ethyl 1-[N-ethyl-N'-[4-(4-phenylpiperazin-1-yl)butyl]carbamimidoyl]piperidine-4-carboxylate
CID 111155774
4-ethoxy-N-ethyl-N'-[(1-phenylpyrazol-4-yl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111958140
N-ethyl-N'-[(1-phenylpyrazol-4-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110956653
ethyl 1-[N-ethyl-N'-[3-(N-methylanilino)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156908
N-ethyl-2,2-dimethyl-N'-[2-(1-phenylpyrazol-4-yl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109488723
N-ethyl-6,7-dimethoxy-N'-[2-(1-phenylpyrazol-4-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111268761

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N-ethyl-N'-[2-(1-phenylpyrazol-4-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[N-ethyl-N'-[2-(1-phenylpyrazol-4-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate (CID 111157342) is ethyl 1-[N-ethyl-N'-[2-(1-phenylpyrazol-4-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[N-ethyl-N'-[2-(1-phenylpyrazol-4-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[N-ethyl-N'-[2-(1-phenylpyrazol-4-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate is CCN/C(=N\CCc1cnn(-c2ccccc2)c1)N1CCC(C(=O)OCC)CC1.
What is the InChIKey of ethyl 1-[N-ethyl-N'-[2-(1-phenylpyrazol-4-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate?
The InChIKey is GJJDZKYPWDFWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O2/c1-3-23-22(26-14-11-19(12-15-26)21(28)29-4-2)24-13-10-18-16-25-27(17-18)20-8-6-5-7-9-20/h5-9,16-17,19H,3-4,10-15H2,1-2H3,(H,23,24).
What are the key properties of ethyl 1-[N-ethyl-N'-[2-(1-phenylpyrazol-4-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate?
ethyl 1-[N-ethyl-N'-[2-(1-phenylpyrazol-4-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate has a molecular weight of 397.52 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N-ethyl-N'-[2-(1-phenylpyrazol-4-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 111157342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).