ethyl 1-[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-3-carboxylate

C20H36N4O3 — CID 110037251

IUPACethyl 1-[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(/C(=N/CC(=O)N(C)C)NCC2CCCCC2)C1
InChIInChI=1S/C20H36N4O3/c1-4-27-19(26)17-11-8-12-24(15-17)20(22-14-18(25)23(2)3)21-13-16-9-6-5-7-10-16/h16-17H,4-15H2,1-3H3,(H,21,22)
InChIKeyXHDUDAFAPSDWSH-UHFFFAOYSA-N
MW380.53 g/mol
LogP1.88
Rot. Bonds6

About ethyl 1-[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-3-carboxylate

ethyl 1-[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-3-carboxylate (PubChem CID 110037251) has the molecular formula C20H36N4O3 and a molecular weight of 380.53 g/mol. Its IUPAC name is ethyl 1-[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-3-carboxylate
PubChem CID110037251
Molecular FormulaC20H36N4O3
Molecular Weight380.53 g/mol
Exact Mass380.28
IUPAC Nameethyl 1-[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(/C(=N/CC(=O)N(C)C)NCC2CCCCC2)C1
InChIInChI=1S/C20H36N4O3/c1-4-27-19(26)17-11-8-12-24(15-17)20(22-14-18(25)23(2)3)21-13-16-9-6-5-7-10-16/h16-17H,4-15H2,1-3H3,(H,21,22)
InChIKeyXHDUDAFAPSDWSH-UHFFFAOYSA-N
XLogP1.88
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 111499828
ethyl 1-[N-ethyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]carbamimidoyl]piperidine-3-carboxylate
CID 111499829
2-[1-[N-(5-cyclohexyloxypentyl)-N'-methylcarbamimidoyl]piperidin-4-yl]-N-methylacetamide
CID 109516939
2-cyclohexyl-N-[2-[[ethylamino-[methyl-[2-(oxan-4-yl)ethyl]amino]methylidene]amino]ethyl]acetamide;hydroiodide
CID 109716772
2-cyclohexyl-N-[2-[[ethylamino-[methyl-[2-(oxan-4-yl)ethyl]amino]methylidene]amino]ethyl]acetamide
CID 109716773
N-[2-[[N,N'-dimethyl-N-[2-(oxan-4-yl)ethyl]carbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide
CID 109717656
N-[2-[[N,N'-dimethyl-N-[2-(oxan-4-yl)ethyl]carbamimidoyl]amino]ethyl]cyclohexanecarboxamide
CID 109717657
ethyl (3S)-1-[N'-[2-[butyl(methyl)amino]ethyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 109848643
ethyl (3S)-1-[N'-[2-[butyl(methyl)amino]ethyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate
CID 109848644
ethyl (3S)-1-[N-[3-(cyclobutanecarbonylamino)propyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 109848657
ethyl (3S)-1-[N-[3-(cyclobutanecarbonylamino)propyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate
CID 109848658
ethyl (3S)-1-[N'-[3-(cyclobutanecarbonylamino)propyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 109848659

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-3-carboxylate (CID 110037251) is ethyl 1-[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(/C(=N/CC(=O)N(C)C)NCC2CCCCC2)C1.
What is the InChIKey of ethyl 1-[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-3-carboxylate?
The InChIKey is XHDUDAFAPSDWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O3/c1-4-27-19(26)17-11-8-12-24(15-17)20(22-14-18(25)23(2)3)21-13-16-9-6-5-7-10-16/h16-17H,4-15H2,1-3H3,(H,21,22).
What are the key properties of ethyl 1-[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-3-carboxylate?
ethyl 1-[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-3-carboxylate has a molecular weight of 380.53 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-3-carboxylate is sourced from PubChem (CID 110037251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).