tert-butyl 4-[2-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]ethyl]piperazine-1-carboxylate

C21H37N5O4 — CID 111672894

IUPACtert-butyl 4-[2-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]ethyl]piperazine-1-carboxylate
SMILESCCN/C(=N\CC(C)(O)c1ccco1)NCCN1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H37N5O4/c1-6-22-18(24-16-21(5,28)17-8-7-15-29-17)23-9-10-25-11-13-26(14-12-25)19(27)30-20(2,3)4/h7-8,15,28H,6,9-14,16H2,1-5H3,(H2,22,23,24)
InChIKeyNHEUUVHTQUZYAR-UHFFFAOYSA-N
MW423.56 g/mol
LogP1.59
Rot. Bonds7

About tert-butyl 4-[2-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]ethyl]piperazine-1-carboxylate (PubChem CID 111672894) has the molecular formula C21H37N5O4 and a molecular weight of 423.56 g/mol. Its IUPAC name is tert-butyl 4-[2-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]ethyl]piperazine-1-carboxylate
PubChem CID111672894
Molecular FormulaC21H37N5O4
Molecular Weight423.56 g/mol
Exact Mass423.28
IUPAC Nametert-butyl 4-[2-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]ethyl]piperazine-1-carboxylate
SMILESCCN/C(=N\CC(C)(O)c1ccco1)NCCN1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H37N5O4/c1-6-22-18(24-16-21(5,28)17-8-7-15-29-17)23-9-10-25-11-13-26(14-12-25)19(27)30-20(2,3)4/h7-8,15,28H,6,9-14,16H2,1-5H3,(H2,22,23,24)
InChIKeyNHEUUVHTQUZYAR-UHFFFAOYSA-N
XLogP1.59
TPSA102.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[2-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]ethyl]piperazine-1-carboxylate with MolForge

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Related Compounds

1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111520580
tert-butyl N-[3-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111672701
N-[2-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111671557
1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-propylguanidine
CID 111512874
1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111671471
tert-butyl 4-[2-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate
CID 111940735
1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 111671632
1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide
CID 111671595
3-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111671704
1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-[2-(2-methoxyethoxy)ethyl]guanidine
CID 111672364
N-[2-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111672329
methyl 7-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]heptanoate
CID 111671924

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]ethyl]piperazine-1-carboxylate (CID 111672894) is tert-butyl 4-[2-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]ethyl]piperazine-1-carboxylate is CCN/C(=N\CC(C)(O)c1ccco1)NCCN1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[2-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]ethyl]piperazine-1-carboxylate?
The InChIKey is NHEUUVHTQUZYAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5O4/c1-6-22-18(24-16-21(5,28)17-8-7-15-29-17)23-9-10-25-11-13-26(14-12-25)19(27)30-20(2,3)4/h7-8,15,28H,6,9-14,16H2,1-5H3,(H2,22,23,24).
What are the key properties of tert-butyl 4-[2-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]ethyl]piperazine-1-carboxylate has a molecular weight of 423.56 g/mol, XLogP of 1.59, 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-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 111672894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).