ethyl 1-[N-ethyl-N'-[2-(pyridine-3-carbonylamino)ethyl]carbamimidoyl]piperidine-3-carboxylate

C19H29N5O3 — CID 110993273

IUPACethyl 1-[N-ethyl-N'-[2-(pyridine-3-carbonylamino)ethyl]carbamimidoyl]piperidine-3-carboxylate
SMILESCCN/C(=N\CCNC(=O)c1cccnc1)N1CCCC(C(=O)OCC)C1
InChIInChI=1S/C19H29N5O3/c1-3-21-19(24-12-6-8-16(14-24)18(26)27-4-2)23-11-10-22-17(25)15-7-5-9-20-13-15/h5,7,9,13,16H,3-4,6,8,10-12,14H2,1-2H3,(H,21,23)(H,22,25)
InChIKeyCMWXDRMHLSAHBU-UHFFFAOYSA-N
MW375.47 g/mol
LogP1.05
Rot. Bonds7

About ethyl 1-[N-ethyl-N'-[2-(pyridine-3-carbonylamino)ethyl]carbamimidoyl]piperidine-3-carboxylate

ethyl 1-[N-ethyl-N'-[2-(pyridine-3-carbonylamino)ethyl]carbamimidoyl]piperidine-3-carboxylate (PubChem CID 110993273) has the molecular formula C19H29N5O3 and a molecular weight of 375.47 g/mol. Its IUPAC name is ethyl 1-[N-ethyl-N'-[2-(pyridine-3-carbonylamino)ethyl]carbamimidoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[N-ethyl-N'-[2-(pyridine-3-carbonylamino)ethyl]carbamimidoyl]piperidine-3-carboxylate
PubChem CID110993273
Molecular FormulaC19H29N5O3
Molecular Weight375.47 g/mol
Exact Mass375.23
IUPAC Nameethyl 1-[N-ethyl-N'-[2-(pyridine-3-carbonylamino)ethyl]carbamimidoyl]piperidine-3-carboxylate
SMILESCCN/C(=N\CCNC(=O)c1cccnc1)N1CCCC(C(=O)OCC)C1
InChIInChI=1S/C19H29N5O3/c1-3-21-19(24-12-6-8-16(14-24)18(26)27-4-2)23-11-10-22-17(25)15-7-5-9-20-13-15/h5,7,9,13,16H,3-4,6,8,10-12,14H2,1-2H3,(H,21,23)(H,22,25)
InChIKeyCMWXDRMHLSAHBU-UHFFFAOYSA-N
XLogP1.05
TPSA95.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 51.05
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

ethyl 1-[N-ethyl-N'-[2-(pyridine-3-carbonylamino)ethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993272
ethyl 1-[N'-(2-benzamidoethyl)-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993628
N-[2-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111743580
ethyl 1-[N-ethyl-N'-(2-phenoxyethyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994302
N-[2-[[amino(piperidin-1-yl)methylidene]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111055652
ethyl 1-[N-ethyl-N'-[2-(ethylsulfonylamino)ethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993708
ethyl 1-[N-ethyl-N'-[2-[(3-methylbenzoyl)amino]ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157641
ethyl 1-[N-ethyl-N'-(2-methylsulfanylethyl)carbamimidoyl]piperidine-3-carboxylate
CID 110994333
ethyl 1-[N-ethyl-N'-[3-(4-methylpyrazol-1-yl)propyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993874
ethyl 1-[N-ethyl-N'-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994908
ethyl 1-[N-ethyl-N'-(5-methoxypentyl)carbamimidoyl]piperidine-3-carboxylate
CID 110993587
ethyl 1-[N'-[3-(benzenesulfonyl)propyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate
CID 110993515

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N-ethyl-N'-[2-(pyridine-3-carbonylamino)ethyl]carbamimidoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[N-ethyl-N'-[2-(pyridine-3-carbonylamino)ethyl]carbamimidoyl]piperidine-3-carboxylate (CID 110993273) is ethyl 1-[N-ethyl-N'-[2-(pyridine-3-carbonylamino)ethyl]carbamimidoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[N-ethyl-N'-[2-(pyridine-3-carbonylamino)ethyl]carbamimidoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[N-ethyl-N'-[2-(pyridine-3-carbonylamino)ethyl]carbamimidoyl]piperidine-3-carboxylate is CCN/C(=N\CCNC(=O)c1cccnc1)N1CCCC(C(=O)OCC)C1.
What is the InChIKey of ethyl 1-[N-ethyl-N'-[2-(pyridine-3-carbonylamino)ethyl]carbamimidoyl]piperidine-3-carboxylate?
The InChIKey is CMWXDRMHLSAHBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O3/c1-3-21-19(24-12-6-8-16(14-24)18(26)27-4-2)23-11-10-22-17(25)15-7-5-9-20-13-15/h5,7,9,13,16H,3-4,6,8,10-12,14H2,1-2H3,(H,21,23)(H,22,25).
What are the key properties of ethyl 1-[N-ethyl-N'-[2-(pyridine-3-carbonylamino)ethyl]carbamimidoyl]piperidine-3-carboxylate?
ethyl 1-[N-ethyl-N'-[2-(pyridine-3-carbonylamino)ethyl]carbamimidoyl]piperidine-3-carboxylate has a molecular weight of 375.47 g/mol, XLogP of 1.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N-ethyl-N'-[2-(pyridine-3-carbonylamino)ethyl]carbamimidoyl]piperidine-3-carboxylate is sourced from PubChem (CID 110993273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).