ethyl 4-[[N-ethyl-N'-[(2-piperidin-1-yl-4-pyridinyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate

C22H36N6O2 — CID 111328872

IUPACethyl 4-[[N-ethyl-N'-[(2-piperidin-1-yl-4-pyridinyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCN/C(=N\Cc1ccnc(N2CCCCC2)c1)NC1CCN(C(=O)OCC)CC1
InChIInChI=1S/C22H36N6O2/c1-3-23-21(26-19-9-14-28(15-10-19)22(29)30-4-2)25-17-18-8-11-24-20(16-18)27-12-6-5-7-13-27/h8,11,16,19H,3-7,9-10,12-15,17H2,1-2H3,(H2,23,25,26)
InChIKeyZGJCDHJCDGOGIU-UHFFFAOYSA-N
MW416.57 g/mol
LogP2.75
Rot. Bonds6

About ethyl 4-[[N-ethyl-N'-[(2-piperidin-1-yl-4-pyridinyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate

ethyl 4-[[N-ethyl-N'-[(2-piperidin-1-yl-4-pyridinyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111328872) has the molecular formula C22H36N6O2 and a molecular weight of 416.57 g/mol. Its IUPAC name is ethyl 4-[[N-ethyl-N'-[(2-piperidin-1-yl-4-pyridinyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N-ethyl-N'-[(2-piperidin-1-yl-4-pyridinyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111328872
Molecular FormulaC22H36N6O2
Molecular Weight416.57 g/mol
Exact Mass416.29
IUPAC Nameethyl 4-[[N-ethyl-N'-[(2-piperidin-1-yl-4-pyridinyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCN/C(=N\Cc1ccnc(N2CCCCC2)c1)NC1CCN(C(=O)OCC)CC1
InChIInChI=1S/C22H36N6O2/c1-3-23-21(26-19-9-14-28(15-10-19)22(29)30-4-2)25-17-18-8-11-24-20(16-18)27-12-6-5-7-13-27/h8,11,16,19H,3-7,9-10,12-15,17H2,1-2H3,(H2,23,25,26)
InChIKeyZGJCDHJCDGOGIU-UHFFFAOYSA-N
XLogP2.75
TPSA82.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 52.75
H-Bond Donors ≤ 52
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 4-[[N-ethyl-N'-[(2-piperidin-1-yl-4-pyridinyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

1-ethyl-3-(4-methylcyclohexyl)-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111256415
ethyl 4-[[N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111765844
3-[[N'-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]-N-cyclopropylcyclohexane-1-carboxamide
CID 111995975
2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-ethyl-3-(1-pyridin-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111992770
2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethylguanidine;hydroiodide
CID 111993796
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111140293
2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-(cyclopropylmethyl)-3-ethylguanidine
CID 111999411
ethyl 1-[N-ethyl-N'-[(2-piperidin-1-yl-4-pyridinyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111154857
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111140292
1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111924220
ethyl 4-[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111328040
N-[2-[[N'-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111998801

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N-ethyl-N'-[(2-piperidin-1-yl-4-pyridinyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N-ethyl-N'-[(2-piperidin-1-yl-4-pyridinyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate (CID 111328872) is ethyl 4-[[N-ethyl-N'-[(2-piperidin-1-yl-4-pyridinyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N-ethyl-N'-[(2-piperidin-1-yl-4-pyridinyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N-ethyl-N'-[(2-piperidin-1-yl-4-pyridinyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate is CCN/C(=N\Cc1ccnc(N2CCCCC2)c1)NC1CCN(C(=O)OCC)CC1.
What is the InChIKey of ethyl 4-[[N-ethyl-N'-[(2-piperidin-1-yl-4-pyridinyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is ZGJCDHJCDGOGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N6O2/c1-3-23-21(26-19-9-14-28(15-10-19)22(29)30-4-2)25-17-18-8-11-24-20(16-18)27-12-6-5-7-13-27/h8,11,16,19H,3-7,9-10,12-15,17H2,1-2H3,(H2,23,25,26).
What are the key properties of ethyl 4-[[N-ethyl-N'-[(2-piperidin-1-yl-4-pyridinyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N-ethyl-N'-[(2-piperidin-1-yl-4-pyridinyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 416.57 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N-ethyl-N'-[(2-piperidin-1-yl-4-pyridinyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111328872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).