ethyl 4-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]piperazine-1-carboxylate

C17H31N5O4 — CID 111539222

IUPACethyl 4-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(/C(=N/CC(=O)N(C)C)NCC2CCCO2)CC1
InChIInChI=1S/C17H31N5O4/c1-4-25-17(24)22-9-7-21(8-10-22)16(19-13-15(23)20(2)3)18-12-14-6-5-11-26-14/h14H,4-13H2,1-3H3,(H,18,19)
InChIKeyBCDPGIFPTHYLSA-UHFFFAOYSA-N
MW369.47 g/mol
LogP-0.03
Rot. Bonds5

About ethyl 4-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]piperazine-1-carboxylate

ethyl 4-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]piperazine-1-carboxylate (PubChem CID 111539222) has the molecular formula C17H31N5O4 and a molecular weight of 369.47 g/mol. Its IUPAC name is ethyl 4-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]piperazine-1-carboxylate
PubChem CID111539222
Molecular FormulaC17H31N5O4
Molecular Weight369.47 g/mol
Exact Mass369.24
IUPAC Nameethyl 4-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(/C(=N/CC(=O)N(C)C)NCC2CCCO2)CC1
InChIInChI=1S/C17H31N5O4/c1-4-25-17(24)22-9-7-21(8-10-22)16(19-13-15(23)20(2)3)18-12-14-6-5-11-26-14/h14H,4-13H2,1-3H3,(H,18,19)
InChIKeyBCDPGIFPTHYLSA-UHFFFAOYSA-N
XLogP-0.03
TPSA86.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-pyrrolidin-1-ylmethylidene]amino]acetamide;hydroiodide
CID 111546444
N,N-dimethyl-2-[[[4-(2-methylpropyl)piperazin-1-yl]-(oxolan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 111650247
ethyl 4-[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 110037408
N,N-dimethyl-2-[[[4-(1-methylpyrrolidine-2-carbonyl)piperazin-1-yl]-(oxolan-2-ylmethylamino)methylidene]amino]acetamide
CID 110048002
N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-(4-phenylpiperazin-1-yl)methylidene]amino]acetamide
CID 111493472
2-[[(3,4-dimethylpiperidin-1-yl)-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110049451
2-[[[4-(4-methoxyphenyl)piperazin-1-yl]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111541432
2-[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111541389
2-[[(2-ethylthiomorpholin-4-yl)-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110043767
2-[[[3-(diethylaminomethyl)pyrrolidin-1-yl]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110042172
N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methylidene]amino]acetamide;hydroiodide
CID 110040694
2-[[2-azaspiro[4.5]decan-2-yl-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110041968

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]piperazine-1-carboxylate (CID 111539222) is ethyl 4-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(/C(=N/CC(=O)N(C)C)NCC2CCCO2)CC1.
What is the InChIKey of ethyl 4-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]piperazine-1-carboxylate?
The InChIKey is BCDPGIFPTHYLSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5O4/c1-4-25-17(24)22-9-7-21(8-10-22)16(19-13-15(23)20(2)3)18-12-14-6-5-11-26-14/h14H,4-13H2,1-3H3,(H,18,19).
What are the key properties of ethyl 4-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]piperazine-1-carboxylate?
ethyl 4-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]piperazine-1-carboxylate has a molecular weight of 369.47 g/mol, XLogP of -0.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]piperazine-1-carboxylate is sourced from PubChem (CID 111539222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).