tert-butyl 4-[2-[[amino-(3-ethylanilino)methylidene]amino]ethyl]piperazine-1-carboxylate;hydroiodide

C20H34IN5O2 — CID 111070953

IUPACtert-butyl 4-[2-[[amino-(3-ethylanilino)methylidene]amino]ethyl]piperazine-1-carboxylate;hydroiodide
SMILESCCc1cccc(N/C(N)=N/CCN2CCN(C(=O)OC(C)(C)C)CC2)c1.I
InChIInChI=1S/C20H33N5O2.HI/c1-5-16-7-6-8-17(15-16)23-18(21)22-9-10-24-11-13-25(14-12-24)19(26)27-20(2,3)4;/h6-8,15H,5,9-14H2,1-4H3,(H3,21,22,23);1H
InChIKeyCFBHIHQFQBJWPT-UHFFFAOYSA-N
MW503.43 g/mol
LogP3.15
Rot. Bonds5

About tert-butyl 4-[2-[[amino-(3-ethylanilino)methylidene]amino]ethyl]piperazine-1-carboxylate;hydroiodide

tert-butyl 4-[2-[[amino-(3-ethylanilino)methylidene]amino]ethyl]piperazine-1-carboxylate;hydroiodide (PubChem CID 111070953) has the molecular formula C20H34IN5O2 and a molecular weight of 503.43 g/mol. Its IUPAC name is tert-butyl 4-[2-[[amino-(3-ethylanilino)methylidene]amino]ethyl]piperazine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 4-[2-[[amino-(3-ethylanilino)methylidene]amino]ethyl]piperazine-1-carboxylate;hydroiodide
PubChem CID111070953
Molecular FormulaC20H34IN5O2
Molecular Weight503.43 g/mol
Exact Mass503.18
IUPAC Nametert-butyl 4-[2-[[amino-(3-ethylanilino)methylidene]amino]ethyl]piperazine-1-carboxylate;hydroiodide
SMILESCCc1cccc(N/C(N)=N/CCN2CCN(C(=O)OC(C)(C)C)CC2)c1.I
InChIInChI=1S/C20H33N5O2.HI/c1-5-16-7-6-8-17(15-16)23-18(21)22-9-10-24-11-13-25(14-12-24)19(26)27-20(2,3)4;/h6-8,15H,5,9-14H2,1-4H3,(H3,21,22,23);1H
InChIKeyCFBHIHQFQBJWPT-UHFFFAOYSA-N
XLogP3.15
TPSA83.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.43
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[3-[[amino(anilino)methylidene]amino]propyl]piperazine-1-carboxylate;hydroiodide
CID 110927390
tert-butyl 4-[2-[[amino-(4-methoxyanilino)methylidene]amino]ethyl]piperazine-1-carboxylate
CID 111070918
tert-butyl 3-[[[amino-(3-ethylanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111082976
tert-butyl 3-[[amino-(3-ethylanilino)methylidene]amino]azetidine-1-carboxylate
CID 111911196
2-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]-1-(3-ethylphenyl)guanidine
CID 111752612
N-[2-[[amino-(3-ethylanilino)methylidene]amino]ethyl]-2,2-dimethylpropanamide
CID 111094994
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111055512
tert-butyl 4-[[[2-(3-ethylanilino)-2-oxoacetyl]amino]methyl]piperidine-1-carboxylate
CID 166182825
tert-butyl 4-[3-[(N'-propylcarbamimidoyl)amino]propyl]piperazine-1-carboxylate;hydroiodide
CID 111070865
tert-butyl 4-[2-[(3-methylsulfanylphenyl)carbamoylamino]ethyl]piperazine-1-carboxylate
CID 47053452
tert-butyl 4-[[[amino-(4-ethylanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111063013
tert-butyl 4-[N'-[2-(3-fluoroanilino)-2-oxoethyl]carbamimidoyl]piperazine-1-carboxylate
CID 111089435

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[amino-(3-ethylanilino)methylidene]amino]ethyl]piperazine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 4-[2-[[amino-(3-ethylanilino)methylidene]amino]ethyl]piperazine-1-carboxylate;hydroiodide (CID 111070953) is tert-butyl 4-[2-[[amino-(3-ethylanilino)methylidene]amino]ethyl]piperazine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 4-[2-[[amino-(3-ethylanilino)methylidene]amino]ethyl]piperazine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 4-[2-[[amino-(3-ethylanilino)methylidene]amino]ethyl]piperazine-1-carboxylate;hydroiodide is CCc1cccc(N/C(N)=N/CCN2CCN(C(=O)OC(C)(C)C)CC2)c1.I.
What is the InChIKey of tert-butyl 4-[2-[[amino-(3-ethylanilino)methylidene]amino]ethyl]piperazine-1-carboxylate;hydroiodide?
The InChIKey is CFBHIHQFQBJWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O2.HI/c1-5-16-7-6-8-17(15-16)23-18(21)22-9-10-24-11-13-25(14-12-24)19(26)27-20(2,3)4;/h6-8,15H,5,9-14H2,1-4H3,(H3,21,22,23);1H.
What are the key properties of tert-butyl 4-[2-[[amino-(3-ethylanilino)methylidene]amino]ethyl]piperazine-1-carboxylate;hydroiodide?
tert-butyl 4-[2-[[amino-(3-ethylanilino)methylidene]amino]ethyl]piperazine-1-carboxylate;hydroiodide has a molecular weight of 503.43 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[amino-(3-ethylanilino)methylidene]amino]ethyl]piperazine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111070953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).