ethyl 1-[N'-[[4-(butanoylamino)phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate

C22H34N4O3 — CID 111155802

IUPACethyl 1-[N'-[[4-(butanoylamino)phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
SMILESCCCC(=O)Nc1ccc(C/N=C(\NCC)N2CCC(C(=O)OCC)CC2)cc1
InChIInChI=1S/C22H34N4O3/c1-4-7-20(27)25-19-10-8-17(9-11-19)16-24-22(23-5-2)26-14-12-18(13-15-26)21(28)29-6-3/h8-11,18H,4-7,12-16H2,1-3H3,(H,23,24)(H,25,27)
InChIKeyKFRZBUODMJCCSM-UHFFFAOYSA-N
MW402.54 g/mol
LogP3.17
Rot. Bonds8

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

ethyl 1-[N'-[[4-(butanoylamino)phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate (PubChem CID 111155802) has the molecular formula C22H34N4O3 and a molecular weight of 402.54 g/mol. Its IUPAC name is ethyl 1-[N'-[[4-(butanoylamino)phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[N'-[[4-(butanoylamino)phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
PubChem CID111155802
Molecular FormulaC22H34N4O3
Molecular Weight402.54 g/mol
Exact Mass402.26
IUPAC Nameethyl 1-[N'-[[4-(butanoylamino)phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
SMILESCCCC(=O)Nc1ccc(C/N=C(\NCC)N2CCC(C(=O)OCC)CC2)cc1
InChIInChI=1S/C22H34N4O3/c1-4-7-20(27)25-19-10-8-17(9-11-19)16-24-22(23-5-2)26-14-12-18(13-15-26)21(28)29-6-3/h8-11,18H,4-7,12-16H2,1-3H3,(H,23,24)(H,25,27)
InChIKeyKFRZBUODMJCCSM-UHFFFAOYSA-N
XLogP3.17
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 53.17
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 1-[N-ethyl-N'-[[4-(phenylmethoxymethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157016
ethyl 1-[N-ethyl-N'-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111156611
ethyl 1-[N'-(2-anilino-2-oxoethyl)-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155523
ethyl 1-[N-ethyl-N'-[[4-(imidazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111154936
ethyl 1-[N'-(2,3-dihydro-1H-inden-5-ylmethyl)-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155541
ethyl 1-[N-ethyl-N'-[(4-methoxy-3-methylphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111157577
ethyl 1-[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157345
ethyl 1-[N'-[(4-bromo-3-fluorophenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111156369
ethyl 1-[N'-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111154913
ethyl 1-[N-ethyl-N'-[[3-(methoxymethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111154920
ethyl 1-[N-ethyl-N'-[(3-fluoro-4-methoxyphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111155022
ethyl 1-[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111154741

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N'-[[4-(butanoylamino)phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[N'-[[4-(butanoylamino)phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate (CID 111155802) is ethyl 1-[N'-[[4-(butanoylamino)phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[N'-[[4-(butanoylamino)phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[N'-[[4-(butanoylamino)phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate is CCCC(=O)Nc1ccc(C/N=C(\NCC)N2CCC(C(=O)OCC)CC2)cc1.
What is the InChIKey of ethyl 1-[N'-[[4-(butanoylamino)phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate?
The InChIKey is KFRZBUODMJCCSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O3/c1-4-7-20(27)25-19-10-8-17(9-11-19)16-24-22(23-5-2)26-14-12-18(13-15-26)21(28)29-6-3/h8-11,18H,4-7,12-16H2,1-3H3,(H,23,24)(H,25,27).
What are the key properties of ethyl 1-[N'-[[4-(butanoylamino)phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate?
ethyl 1-[N'-[[4-(butanoylamino)phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate has a molecular weight of 402.54 g/mol, XLogP of 3.17, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N'-[[4-(butanoylamino)phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 111155802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).