ethyl 4-[N'-[[2-(4-carbamoylpiperidin-1-yl)-3-pyridinyl]methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate

C22H35N7O3 — CID 111163112

IUPACethyl 4-[N'-[[2-(4-carbamoylpiperidin-1-yl)-3-pyridinyl]methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate
SMILESCCN/C(=N\Cc1cccnc1N1CCC(C(N)=O)CC1)N1CCN(C(=O)OCC)CC1
InChIInChI=1S/C22H35N7O3/c1-3-24-21(28-12-14-29(15-13-28)22(31)32-4-2)26-16-18-6-5-9-25-20(18)27-10-7-17(8-11-27)19(23)30/h5-6,9,17H,3-4,7-8,10-16H2,1-2H3,(H2,23,30)(H,24,26)
InChIKeyBDVSGHPDRKHJES-UHFFFAOYSA-N
MW445.57 g/mol
LogP1.02
Rot. Bonds6

About ethyl 4-[N'-[[2-(4-carbamoylpiperidin-1-yl)-3-pyridinyl]methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate

ethyl 4-[N'-[[2-(4-carbamoylpiperidin-1-yl)-3-pyridinyl]methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate (PubChem CID 111163112) has the molecular formula C22H35N7O3 and a molecular weight of 445.57 g/mol. Its IUPAC name is ethyl 4-[N'-[[2-(4-carbamoylpiperidin-1-yl)-3-pyridinyl]methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[N'-[[2-(4-carbamoylpiperidin-1-yl)-3-pyridinyl]methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate
PubChem CID111163112
Molecular FormulaC22H35N7O3
Molecular Weight445.57 g/mol
Exact Mass445.28
IUPAC Nameethyl 4-[N'-[[2-(4-carbamoylpiperidin-1-yl)-3-pyridinyl]methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate
SMILESCCN/C(=N\Cc1cccnc1N1CCC(C(N)=O)CC1)N1CCN(C(=O)OCC)CC1
InChIInChI=1S/C22H35N7O3/c1-3-24-21(28-12-14-29(15-13-28)22(31)32-4-2)26-16-18-6-5-9-25-20(18)27-10-7-17(8-11-27)19(23)30/h5-6,9,17H,3-4,7-8,10-16H2,1-2H3,(H2,23,30)(H,24,26)
InChIKeyBDVSGHPDRKHJES-UHFFFAOYSA-N
XLogP1.02
TPSA116.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-[N'-[[2-(4-carbamoylpiperidin-1-yl)-3-pyridinyl]methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[N'-[[2-(4-carbamoylpiperidin-1-yl)-3-pyridinyl]methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111163111
1-[3-[[[3,4-dihydro-1H-isoquinolin-2-yl(ethylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide
CID 110947425
4-acetyl-N-ethyl-N'-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 110962732
1-[3-[[[ethylamino-[(2-ethylphenyl)methylamino]methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide
CID 111635325
1-[3-[[[(cyclopentylamino)-(ethylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide
CID 110992164
1-[3-[[[ethylamino-[(2-ethylphenyl)methylamino]methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide
CID 111635326
ethyl 1-[N'-[(2-ethoxy-3-pyridinyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111157009
1-[3-[[[amino(butylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide
CID 111100567
1-[3-[[[[2-(cyclopropanecarbonylamino)ethylamino]-(ethylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide
CID 111928132
ethyl 4-[N-ethyl-N'-[(2-methylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163216
1-[3-[[[[2-(cyclopropanecarbonylamino)ethylamino]-(ethylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide
CID 111928131
1-[3-[[[ethylamino-(nonylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide
CID 111386133

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[N'-[[2-(4-carbamoylpiperidin-1-yl)-3-pyridinyl]methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[N'-[[2-(4-carbamoylpiperidin-1-yl)-3-pyridinyl]methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate (CID 111163112) is ethyl 4-[N'-[[2-(4-carbamoylpiperidin-1-yl)-3-pyridinyl]methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[N'-[[2-(4-carbamoylpiperidin-1-yl)-3-pyridinyl]methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[N'-[[2-(4-carbamoylpiperidin-1-yl)-3-pyridinyl]methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate is CCN/C(=N\Cc1cccnc1N1CCC(C(N)=O)CC1)N1CCN(C(=O)OCC)CC1.
What is the InChIKey of ethyl 4-[N'-[[2-(4-carbamoylpiperidin-1-yl)-3-pyridinyl]methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate?
The InChIKey is BDVSGHPDRKHJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N7O3/c1-3-24-21(28-12-14-29(15-13-28)22(31)32-4-2)26-16-18-6-5-9-25-20(18)27-10-7-17(8-11-27)19(23)30/h5-6,9,17H,3-4,7-8,10-16H2,1-2H3,(H2,23,30)(H,24,26).
What are the key properties of ethyl 4-[N'-[[2-(4-carbamoylpiperidin-1-yl)-3-pyridinyl]methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate?
ethyl 4-[N'-[[2-(4-carbamoylpiperidin-1-yl)-3-pyridinyl]methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate has a molecular weight of 445.57 g/mol, XLogP of 1.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[N'-[[2-(4-carbamoylpiperidin-1-yl)-3-pyridinyl]methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate is sourced from PubChem (CID 111163112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).