ethyl 4-[N'-methyl-N-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]carbamimidoyl]piperazine-1-carboxylate

C20H37N5O4 — CID 111163945

IUPACethyl 4-[N'-methyl-N-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(/C(=N/C)NCC2CCN(C(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C20H37N5O4/c1-6-28-18(26)25-13-11-23(12-14-25)17(21-5)22-15-16-7-9-24(10-8-16)19(27)29-20(2,3)4/h16H,6-15H2,1-5H3,(H,21,22)
InChIKeySYLPIIWTHQIRFZ-UHFFFAOYSA-N
MW411.55 g/mol
LogP1.98
Rot. Bonds3

About ethyl 4-[N'-methyl-N-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]carbamimidoyl]piperazine-1-carboxylate

ethyl 4-[N'-methyl-N-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]carbamimidoyl]piperazine-1-carboxylate (PubChem CID 111163945) has the molecular formula C20H37N5O4 and a molecular weight of 411.55 g/mol. Its IUPAC name is ethyl 4-[N'-methyl-N-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]carbamimidoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[N'-methyl-N-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]carbamimidoyl]piperazine-1-carboxylate
PubChem CID111163945
Molecular FormulaC20H37N5O4
Molecular Weight411.55 g/mol
Exact Mass411.28
IUPAC Nameethyl 4-[N'-methyl-N-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(/C(=N/C)NCC2CCN(C(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C20H37N5O4/c1-6-28-18(26)25-13-11-23(12-14-25)17(21-5)22-15-16-7-9-24(10-8-16)19(27)29-20(2,3)4/h16H,6-15H2,1-5H3,(H,21,22)
InChIKeySYLPIIWTHQIRFZ-UHFFFAOYSA-N
XLogP1.98
TPSA86.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 51.98
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'}

Analyze ethyl 4-[N'-methyl-N-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]carbamimidoyl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[[[N-methyl-C-(4-methylpiperidin-1-yl)carbonimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111210271
tert-butyl 4-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 110927242
tert-butyl 4-[[(2-aminoacetyl)amino]methyl]piperidine-1-carboxylate
CID 11701760
tert-butyl 4-(ethylaminomethyl)piperidine-1-carboxylate
CID 53249196
ethyl 4-[N'-methyl-N-[(1-propan-2-ylpiperidin-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163683
tert-butyl 4-[[[2-(ethylamino)-2-oxoethyl]amino]methyl]piperidine-1-carboxylate
CID 79699650
tert-butyl 4-(2-ethoxycarbonylprop-2-enyl)piperidine-1-carboxylate
CID 154612879
ethyl 4-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111327488
tert-butyl 4-(propylaminomethyl)piperidine-1-carboxylate
CID 66960433
tert-butyl 3-[[(N-cyclopropyl-N'-methylcarbamimidoyl)amino]methyl]pyrrolidine-1-carboxylate
CID 110029350
tert-butyl 4-[[[ethylamino-(4-methylpiperidin-1-yl)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111212044
tert-butyl 4-(cyclopentylmethylcarbamoyl)piperazine-1-carboxylate
CID 108902696

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[N'-methyl-N-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]carbamimidoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[N'-methyl-N-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]carbamimidoyl]piperazine-1-carboxylate (CID 111163945) is ethyl 4-[N'-methyl-N-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]carbamimidoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[N'-methyl-N-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]carbamimidoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[N'-methyl-N-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]carbamimidoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(/C(=N/C)NCC2CCN(C(=O)OC(C)(C)C)CC2)CC1.
What is the InChIKey of ethyl 4-[N'-methyl-N-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]carbamimidoyl]piperazine-1-carboxylate?
The InChIKey is SYLPIIWTHQIRFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N5O4/c1-6-28-18(26)25-13-11-23(12-14-25)17(21-5)22-15-16-7-9-24(10-8-16)19(27)29-20(2,3)4/h16H,6-15H2,1-5H3,(H,21,22).
What are the key properties of ethyl 4-[N'-methyl-N-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]carbamimidoyl]piperazine-1-carboxylate?
ethyl 4-[N'-methyl-N-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]carbamimidoyl]piperazine-1-carboxylate has a molecular weight of 411.55 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[N'-methyl-N-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]carbamimidoyl]piperazine-1-carboxylate is sourced from PubChem (CID 111163945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).