tert-butyl 4-[2-[[ethylamino-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methylidene]amino]ethyl]piperazine-1-carboxylate

C21H42N6O4 — CID 111885087

IUPACtert-butyl 4-[2-[[ethylamino-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methylidene]amino]ethyl]piperazine-1-carboxylate
SMILESCCN/C(=N\CCN1CCN(C(=O)OC(C)(C)C)CC1)NCCNC(=O)OC(C)(C)C
InChIInChI=1S/C21H42N6O4/c1-8-22-17(23-9-10-25-18(28)30-20(2,3)4)24-11-12-26-13-15-27(16-14-26)19(29)31-21(5,6)7/h8-16H2,1-7H3,(H,25,28)(H2,22,23,24)
InChIKeyYTIHFKDURCDQCN-UHFFFAOYSA-N
MW442.61 g/mol
LogP1.62
Rot. Bonds7

About tert-butyl 4-[2-[[ethylamino-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methylidene]amino]ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[[ethylamino-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methylidene]amino]ethyl]piperazine-1-carboxylate (PubChem CID 111885087) has the molecular formula C21H42N6O4 and a molecular weight of 442.61 g/mol. Its IUPAC name is tert-butyl 4-[2-[[ethylamino-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methylidene]amino]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[ethylamino-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methylidene]amino]ethyl]piperazine-1-carboxylate
PubChem CID111885087
Molecular FormulaC21H42N6O4
Molecular Weight442.61 g/mol
Exact Mass442.33
IUPAC Nametert-butyl 4-[2-[[ethylamino-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methylidene]amino]ethyl]piperazine-1-carboxylate
SMILESCCN/C(=N\CCN1CCN(C(=O)OC(C)(C)C)CC1)NCCNC(=O)OC(C)(C)C
InChIInChI=1S/C21H42N6O4/c1-8-22-17(23-9-10-25-18(28)30-20(2,3)4)24-11-12-26-13-15-27(16-14-26)19(29)31-21(5,6)7/h8-16H2,1-7H3,(H,25,28)(H2,22,23,24)
InChIKeyYTIHFKDURCDQCN-UHFFFAOYSA-N
XLogP1.62
TPSA107.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.61
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2S)-1-[[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-pyrrolidin-1-ium-1-ylidenemethyl]amino]propan-2-yl]carbamate
CID 135014457
tert-butyl N-methyl-N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]carbamate;hydroiodide
CID 109376192
tert-butyl N-methyl-N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]carbamate
CID 109376193
tert-butyl N-[3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propyl]carbamate;hydroiodide
CID 109376312
tert-butyl N-[3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propyl]carbamate
CID 109376313
tert-butyl N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]carbamate;hydroiodide
CID 109376588
tert-butyl N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]carbamate
CID 109376589
tert-butyl N-[2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]ethyl]carbamate;hydroiodide
CID 109378749
tert-butyl N-[2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]ethyl]carbamate
CID 109378750
tert-butyl N-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]carbamate;hydroiodide
CID 109379261
tert-butyl N-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]carbamate
CID 109379262
Tert-butyl 4-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]piperazine-1-carboxylate;hydroiodide
CID 109471924

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[ethylamino-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methylidene]amino]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[[ethylamino-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methylidene]amino]ethyl]piperazine-1-carboxylate (CID 111885087) is tert-butyl 4-[2-[[ethylamino-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methylidene]amino]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[[ethylamino-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methylidene]amino]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[[ethylamino-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methylidene]amino]ethyl]piperazine-1-carboxylate is CCN/C(=N\CCN1CCN(C(=O)OC(C)(C)C)CC1)NCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[2-[[ethylamino-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methylidene]amino]ethyl]piperazine-1-carboxylate?
The InChIKey is YTIHFKDURCDQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42N6O4/c1-8-22-17(23-9-10-25-18(28)30-20(2,3)4)24-11-12-26-13-15-27(16-14-26)19(29)31-21(5,6)7/h8-16H2,1-7H3,(H,25,28)(H2,22,23,24).
What are the key properties of tert-butyl 4-[2-[[ethylamino-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methylidene]amino]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[[ethylamino-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methylidene]amino]ethyl]piperazine-1-carboxylate has a molecular weight of 442.61 g/mol, XLogP of 1.62, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[ethylamino-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methylidene]amino]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 111885087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).