tert-butyl 2-[[[N-ethyl-N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide

C21H38IN5O3 — CID 111586778

IUPACtert-butyl 2-[[[N-ethyl-N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\Cc1cc(C(C)C)no1)NCC1CCCCN1C(=O)OC(C)(C)C.I
InChIInChI=1S/C21H37N5O3.HI/c1-7-22-19(24-14-17-12-18(15(2)3)25-29-17)23-13-16-10-8-9-11-26(16)20(27)28-21(4,5)6;/h12,15-16H,7-11,13-14H2,1-6H3,(H2,22,23,24);1H
InChIKeyIPGWRKPLVYJDEI-UHFFFAOYSA-N
MW535.47 g/mol
LogP4.26
Rot. Bonds6

About tert-butyl 2-[[[N-ethyl-N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide

tert-butyl 2-[[[N-ethyl-N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide (PubChem CID 111586778) has the molecular formula C21H38IN5O3 and a molecular weight of 535.47 g/mol. Its IUPAC name is tert-butyl 2-[[[N-ethyl-N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 2-[[[N-ethyl-N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
PubChem CID111586778
Molecular FormulaC21H38IN5O3
Molecular Weight535.47 g/mol
Exact Mass535.20
IUPAC Nametert-butyl 2-[[[N-ethyl-N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\Cc1cc(C(C)C)no1)NCC1CCCCN1C(=O)OC(C)(C)C.I
InChIInChI=1S/C21H37N5O3.HI/c1-7-22-19(24-14-17-12-18(15(2)3)25-29-17)23-13-16-10-8-9-11-26(16)20(27)28-21(4,5)6;/h12,15-16H,7-11,13-14H2,1-6H3,(H2,22,23,24);1H
InChIKeyIPGWRKPLVYJDEI-UHFFFAOYSA-N
XLogP4.26
TPSA91.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.47
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111956393
tert-butyl 2-[[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111930006
1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111585739
1-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111585360
tert-butyl 4-[N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111813625
tert-butyl 2-[[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 110943891
1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111584120
1-ethyl-3-propan-2-yl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111791923
tert-butyl 2-[(3-propan-2-yl-1,2-oxazol-5-yl)carbamoyl]piperidine-1-carboxylate
CID 76831366
methyl 5-[[N-ethyl-N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]pentanoate;hydroiodide
CID 111587156
tert-butyl 2-[(methylcarbamoylamino)methyl]piperidine-1-carboxylate
CID 47442439
tert-butyl 2-[[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111535030

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[[N-ethyl-N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 2-[[[N-ethyl-N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide (CID 111586778) is tert-butyl 2-[[[N-ethyl-N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 2-[[[N-ethyl-N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 2-[[[N-ethyl-N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide is CCN/C(=N\Cc1cc(C(C)C)no1)NCC1CCCCN1C(=O)OC(C)(C)C.I.
What is the InChIKey of tert-butyl 2-[[[N-ethyl-N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide?
The InChIKey is IPGWRKPLVYJDEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5O3.HI/c1-7-22-19(24-14-17-12-18(15(2)3)25-29-17)23-13-16-10-8-9-11-26(16)20(27)28-21(4,5)6;/h12,15-16H,7-11,13-14H2,1-6H3,(H2,22,23,24);1H.
What are the key properties of tert-butyl 2-[[[N-ethyl-N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide?
tert-butyl 2-[[[N-ethyl-N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide has a molecular weight of 535.47 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[[N-ethyl-N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111586778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).