tert-butyl 4-[[[amino-(3-propan-2-ylanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide

C21H35IN4O2 — CID 111063031

IUPACtert-butyl 4-[[[amino-(3-propan-2-ylanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
SMILESCC(C)c1cccc(N/C(N)=N/CC2CCN(C(=O)OC(C)(C)C)CC2)c1.I
InChIInChI=1S/C21H34N4O2.HI/c1-15(2)17-7-6-8-18(13-17)24-19(22)23-14-16-9-11-25(12-10-16)20(26)27-21(3,4)5;/h6-8,13,15-16H,9-12,14H2,1-5H3,(H3,22,23,24);1H
InChIKeyPWMKCZCGUXUMII-UHFFFAOYSA-N
MW502.44 g/mol
LogP4.80
Rot. Bonds4

About tert-butyl 4-[[[amino-(3-propan-2-ylanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide

tert-butyl 4-[[[amino-(3-propan-2-ylanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide (PubChem CID 111063031) has the molecular formula C21H35IN4O2 and a molecular weight of 502.44 g/mol. Its IUPAC name is tert-butyl 4-[[[amino-(3-propan-2-ylanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 4-[[[amino-(3-propan-2-ylanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
PubChem CID111063031
Molecular FormulaC21H35IN4O2
Molecular Weight502.44 g/mol
Exact Mass502.18
IUPAC Nametert-butyl 4-[[[amino-(3-propan-2-ylanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
SMILESCC(C)c1cccc(N/C(N)=N/CC2CCN(C(=O)OC(C)(C)C)CC2)c1.I
InChIInChI=1S/C21H34N4O2.HI/c1-15(2)17-7-6-8-18(13-17)24-19(22)23-14-16-9-11-25(12-10-16)20(26)27-21(3,4)5;/h6-8,13,15-16H,9-12,14H2,1-5H3,(H3,22,23,24);1H
InChIKeyPWMKCZCGUXUMII-UHFFFAOYSA-N
XLogP4.80
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.44
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 4-[[[amino-(3,4-dimethoxyanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111063019
tert-butyl 4-[[[amino-(3,5-dimethylanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111062993
tert-butyl 4-[[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111063045
tert-butyl 4-[[[amino-(4-ethylanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111063013
tert-butyl 3-[[[amino-(3-ethylanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111082976
2-[(1-ethylpyrrolidin-3-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111065554
tert-butyl 4-[[[amino-(2-methoxyanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111062979
tert-butyl 4-[[[amino-(5,6,7,8-tetrahydronaphthalen-1-ylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111721174
tert-butyl 3-[[[amino-(3,5-dimethylanilino)methylidene]amino]methyl]pyrrolidine-1-carboxylate
CID 110032304
1-(3-propan-2-ylphenyl)-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 111086361
2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111092718
2-(2-cyclopropylethyl)-1-(3-propan-2-ylphenyl)guanidine
CID 111814614

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[amino-(3-propan-2-ylanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 4-[[[amino-(3-propan-2-ylanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide (CID 111063031) is tert-butyl 4-[[[amino-(3-propan-2-ylanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 4-[[[amino-(3-propan-2-ylanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 4-[[[amino-(3-propan-2-ylanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide is CC(C)c1cccc(N/C(N)=N/CC2CCN(C(=O)OC(C)(C)C)CC2)c1.I.
What is the InChIKey of tert-butyl 4-[[[amino-(3-propan-2-ylanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide?
The InChIKey is PWMKCZCGUXUMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O2.HI/c1-15(2)17-7-6-8-18(13-17)24-19(22)23-14-16-9-11-25(12-10-16)20(26)27-21(3,4)5;/h6-8,13,15-16H,9-12,14H2,1-5H3,(H3,22,23,24);1H.
What are the key properties of tert-butyl 4-[[[amino-(3-propan-2-ylanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide?
tert-butyl 4-[[[amino-(3-propan-2-ylanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide has a molecular weight of 502.44 g/mol, XLogP of 4.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[amino-(3-propan-2-ylanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111063031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).