ethyl 4-[[N'-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]carbamimidoyl]amino]piperidine-1-carboxylate

C19H30N6O3 — CID 111095974

IUPACethyl 4-[[N'-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(N)=N/CC(=O)N(C)CCc2ccccn2)CC1
InChIInChI=1S/C19H30N6O3/c1-3-28-19(27)25-12-8-16(9-13-25)23-18(20)22-14-17(26)24(2)11-7-15-6-4-5-10-21-15/h4-6,10,16H,3,7-9,11-14H2,1-2H3,(H3,20,22,23)
InChIKeyOEONETOHHLUTRS-UHFFFAOYSA-N
MW390.49 g/mol
LogP0.61
Rot. Bonds7

About ethyl 4-[[N'-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]carbamimidoyl]amino]piperidine-1-carboxylate

ethyl 4-[[N'-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]carbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111095974) has the molecular formula C19H30N6O3 and a molecular weight of 390.49 g/mol. Its IUPAC name is ethyl 4-[[N'-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]carbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N'-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]carbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111095974
Molecular FormulaC19H30N6O3
Molecular Weight390.49 g/mol
Exact Mass390.24
IUPAC Nameethyl 4-[[N'-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(N)=N/CC(=O)N(C)CCc2ccccn2)CC1
InChIInChI=1S/C19H30N6O3/c1-3-28-19(27)25-12-8-16(9-13-25)23-18(20)22-14-17(26)24(2)11-7-15-6-4-5-10-21-15/h4-6,10,16H,3,7-9,11-14H2,1-2H3,(H3,20,22,23)
InChIKeyOEONETOHHLUTRS-UHFFFAOYSA-N
XLogP0.61
TPSA113.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 50.61
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'-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]carbamimidoyl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

2-[[amino-(propan-2-ylamino)methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
CID 111095959
tert-butyl 4-[N'-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]carbamimidoyl]piperazine-1-carboxylate
CID 111095984
2-[[amino-(butan-2-ylamino)methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
CID 110935214
2-[[(cyclohexylamino)-(ethylamino)methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide
CID 110958383
ethyl 4-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111327294
ethyl 4-[[N'-[2-[benzyl(ethyl)amino]-2-oxoethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111082035
ethyl 4-[[N'-[2-[benzyl(methyl)amino]ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111078737
2-[[amino-(2-methoxyethylamino)methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide
CID 110935205
2-[[amino-(3-methylbutylamino)methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide
CID 111095936
ethyl 4-[[N'-(quinolin-4-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111751902
ethyl 4-[[N'-[(2-ethoxy-3-pyridinyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111050747
ethyl 4-[[N'-(2-phenoxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111028449

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N'-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]carbamimidoyl]amino]piperidine-1-carboxylate (CID 111095974) is ethyl 4-[[N'-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]carbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N'-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N'-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]carbamimidoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N/C(N)=N/CC(=O)N(C)CCc2ccccn2)CC1.
What is the InChIKey of ethyl 4-[[N'-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is OEONETOHHLUTRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N6O3/c1-3-28-19(27)25-12-8-16(9-13-25)23-18(20)22-14-17(26)24(2)11-7-15-6-4-5-10-21-15/h4-6,10,16H,3,7-9,11-14H2,1-2H3,(H3,20,22,23).
What are the key properties of ethyl 4-[[N'-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]carbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N'-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]carbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 390.49 g/mol, XLogP of 0.61, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]carbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111095974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).