ethyl 1-[N-ethyl-N'-[2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl]carbamimidoyl]piperidine-4-carboxylate

C21H40N4O4 — CID 109391542

IUPACethyl 1-[N-ethyl-N'-[2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl]carbamimidoyl]piperidine-4-carboxylate
SMILESCCCN(CC/N=C(\NCC)N1CCC(C(=O)OCC)CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H40N4O4/c1-7-13-25(20(27)29-21(4,5)6)16-12-23-19(22-8-2)24-14-10-17(11-15-24)18(26)28-9-3/h17H,7-16H2,1-6H3,(H,22,23)
InChIKeyFFVHJXZOGHGGRI-UHFFFAOYSA-N
MW412.58 g/mol
LogP2.87
Rot. Bonds8

About ethyl 1-[N-ethyl-N'-[2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl]carbamimidoyl]piperidine-4-carboxylate

ethyl 1-[N-ethyl-N'-[2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl]carbamimidoyl]piperidine-4-carboxylate (PubChem CID 109391542) has the molecular formula C21H40N4O4 and a molecular weight of 412.58 g/mol. Its IUPAC name is ethyl 1-[N-ethyl-N'-[2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl]carbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[N-ethyl-N'-[2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl]carbamimidoyl]piperidine-4-carboxylate
PubChem CID109391542
Molecular FormulaC21H40N4O4
Molecular Weight412.58 g/mol
Exact Mass412.30
IUPAC Nameethyl 1-[N-ethyl-N'-[2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl]carbamimidoyl]piperidine-4-carboxylate
SMILESCCCN(CC/N=C(\NCC)N1CCC(C(=O)OCC)CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H40N4O4/c1-7-13-25(20(27)29-21(4,5)6)16-12-23-19(22-8-2)24-14-10-17(11-15-24)18(26)28-9-3/h17H,7-16H2,1-6H3,(H,22,23)
InChIKeyFFVHJXZOGHGGRI-UHFFFAOYSA-N
XLogP2.87
TPSA83.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.58
LogP ≤ 52.87
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

ethyl 1-[N-ethyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111500122
ethyl 1-[N-ethyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate
CID 111500123
ethyl 1-[N-ethyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]carbamimidoyl]piperidine-4-carboxylate
CID 112017991
Lithium 1-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4,5-dihydroimidazol-2-yl]amino]ethoxycarbonyl]piperidine-4-carboxylate
CID 59099494
1-[2-[[1-[(2-Methylpropan-2-yl)oxycarbonyl]-4,5-dihydroimidazol-2-yl]amino]ethoxycarbonyl]piperidine-4-carboxylic acid
CID 59099495
ethyl 1-[5-[(N'-methylcarbamimidoyl)amino]pentanoyl]piperidine-4-carboxylate
CID 91416573
Lithium 1-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4,5-dihydroimidazol-2-yl]amino]butanoyl]piperidine-4-carboxylate
CID 140463307
Methyl 1-[4-(6-amino-2-butoxy-1-methyl-8-oxo-6,7-dihydropurin-9-yl)butyl]piperidine-4-carboxylate
CID 154555448
tert-butyl N-[[4-(methylcarbamoyl)piperidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 174083816
Tert-butyl 4-[[4-[(4-methoxy-4-oxobutyl)carbamoyl]piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 176386966
ethyl 1-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidine-4-carboxylate
CID 11133112
Ethyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]piperidine-4-carboxylate
CID 108864353

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N-ethyl-N'-[2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl]carbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[N-ethyl-N'-[2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl]carbamimidoyl]piperidine-4-carboxylate (CID 109391542) is ethyl 1-[N-ethyl-N'-[2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl]carbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[N-ethyl-N'-[2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl]carbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[N-ethyl-N'-[2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl]carbamimidoyl]piperidine-4-carboxylate is CCCN(CC/N=C(\NCC)N1CCC(C(=O)OCC)CC1)C(=O)OC(C)(C)C.
What is the InChIKey of ethyl 1-[N-ethyl-N'-[2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl]carbamimidoyl]piperidine-4-carboxylate?
The InChIKey is FFVHJXZOGHGGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N4O4/c1-7-13-25(20(27)29-21(4,5)6)16-12-23-19(22-8-2)24-14-10-17(11-15-24)18(26)28-9-3/h17H,7-16H2,1-6H3,(H,22,23).
What are the key properties of ethyl 1-[N-ethyl-N'-[2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl]carbamimidoyl]piperidine-4-carboxylate?
ethyl 1-[N-ethyl-N'-[2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl]carbamimidoyl]piperidine-4-carboxylate has a molecular weight of 412.58 g/mol, XLogP of 2.87, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N-ethyl-N'-[2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl]carbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 109391542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).