ethyl 4-[N-[4-(4-carbamoylpiperidin-1-yl)butyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate

C19H36N6O3 — CID 111163567

IUPACethyl 4-[N-[4-(4-carbamoylpiperidin-1-yl)butyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(/C(=N/C)NCCCCN2CCC(C(N)=O)CC2)CC1
InChIInChI=1S/C19H36N6O3/c1-3-28-19(27)25-14-12-24(13-15-25)18(21-2)22-8-4-5-9-23-10-6-16(7-11-23)17(20)26/h16H,3-15H2,1-2H3,(H2,20,26)(H,21,22)
InChIKeyWWMLQELKHBOYRL-UHFFFAOYSA-N
MW396.54 g/mol
LogP0.31
Rot. Bonds7

About ethyl 4-[N-[4-(4-carbamoylpiperidin-1-yl)butyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate

ethyl 4-[N-[4-(4-carbamoylpiperidin-1-yl)butyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate (PubChem CID 111163567) has the molecular formula C19H36N6O3 and a molecular weight of 396.54 g/mol. Its IUPAC name is ethyl 4-[N-[4-(4-carbamoylpiperidin-1-yl)butyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[N-[4-(4-carbamoylpiperidin-1-yl)butyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate
PubChem CID111163567
Molecular FormulaC19H36N6O3
Molecular Weight396.54 g/mol
Exact Mass396.28
IUPAC Nameethyl 4-[N-[4-(4-carbamoylpiperidin-1-yl)butyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(/C(=N/C)NCCCCN2CCC(C(N)=O)CC2)CC1
InChIInChI=1S/C19H36N6O3/c1-3-28-19(27)25-14-12-24(13-15-25)18(21-2)22-8-4-5-9-23-10-6-16(7-11-23)17(20)26/h16H,3-15H2,1-2H3,(H2,20,26)(H,21,22)
InChIKeyWWMLQELKHBOYRL-UHFFFAOYSA-N
XLogP0.31
TPSA103.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-4-(morpholine-4-carbonyl)piperidine-1-carboximidamide
CID 112019729
N-ethyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-4-(morpholine-4-carbonyl)piperidine-1-carboximidamide;hydroiodide
CID 112019732
N-ethyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-4-(morpholine-4-carbonyl)piperidine-1-carboximidamide
CID 112019733
1-[1-(4,5-dihydro-1H-imidazol-2-yl)piperidine-4-carbonyl]piperidine-4-carboxamide
CID 141029354
Butyl 2-(4-methylpiperazin-1-yl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate
CID 46993209
2-Methylpropyl 4-[3-(4-ethylpiperazin-1-yl)propylcarbamoyl]piperidine-1-carboxylate
CID 60216574
ethyl 4-[[N'-[2-(4-methylpiperidin-1-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 75534638
ethyl 4-[[N'-[2-(4-methylpiperidin-1-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 75534639
ethyl 1-[N'-methyl-N-[2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 109391533
ethyl 1-[N'-methyl-N-[2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl]carbamimidoyl]piperidine-4-carboxylate
CID 109391534
ethyl 1-[N-ethyl-N'-[2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 109391541
ethyl 1-[N-ethyl-N'-[2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl]carbamimidoyl]piperidine-4-carboxylate
CID 109391542

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[N-[4-(4-carbamoylpiperidin-1-yl)butyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[N-[4-(4-carbamoylpiperidin-1-yl)butyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate (CID 111163567) is ethyl 4-[N-[4-(4-carbamoylpiperidin-1-yl)butyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[N-[4-(4-carbamoylpiperidin-1-yl)butyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[N-[4-(4-carbamoylpiperidin-1-yl)butyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(/C(=N/C)NCCCCN2CCC(C(N)=O)CC2)CC1.
What is the InChIKey of ethyl 4-[N-[4-(4-carbamoylpiperidin-1-yl)butyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate?
The InChIKey is WWMLQELKHBOYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N6O3/c1-3-28-19(27)25-14-12-24(13-15-25)18(21-2)22-8-4-5-9-23-10-6-16(7-11-23)17(20)26/h16H,3-15H2,1-2H3,(H2,20,26)(H,21,22).
What are the key properties of ethyl 4-[N-[4-(4-carbamoylpiperidin-1-yl)butyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate?
ethyl 4-[N-[4-(4-carbamoylpiperidin-1-yl)butyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate has a molecular weight of 396.54 g/mol, XLogP of 0.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[N-[4-(4-carbamoylpiperidin-1-yl)butyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate is sourced from PubChem (CID 111163567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).