tert-butyl N-[4-[[amino-(4-butan-2-ylanilino)methylidene]amino]butyl]carbamate;hydroiodide

C20H35IN4O2 — CID 110026934

IUPACtert-butyl N-[4-[[amino-(4-butan-2-ylanilino)methylidene]amino]butyl]carbamate;hydroiodide
SMILESCCC(C)c1ccc(N/C(N)=N/CCCCNC(=O)OC(C)(C)C)cc1.I
InChIInChI=1S/C20H34N4O2.HI/c1-6-15(2)16-9-11-17(12-10-16)24-18(21)22-13-7-8-14-23-19(25)26-20(3,4)5;/h9-12,15H,6-8,13-14H2,1-5H3,(H,23,25)(H3,21,22,24);1H
InChIKeyCKILGFNWVMGCRR-UHFFFAOYSA-N
MW490.43 g/mol
LogP4.85
Rot. Bonds8

About tert-butyl N-[4-[[amino-(4-butan-2-ylanilino)methylidene]amino]butyl]carbamate;hydroiodide

tert-butyl N-[4-[[amino-(4-butan-2-ylanilino)methylidene]amino]butyl]carbamate;hydroiodide (PubChem CID 110026934) has the molecular formula C20H35IN4O2 and a molecular weight of 490.43 g/mol. Its IUPAC name is tert-butyl N-[4-[[amino-(4-butan-2-ylanilino)methylidene]amino]butyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[4-[[amino-(4-butan-2-ylanilino)methylidene]amino]butyl]carbamate;hydroiodide
PubChem CID110026934
Molecular FormulaC20H35IN4O2
Molecular Weight490.43 g/mol
Exact Mass490.18
IUPAC Nametert-butyl N-[4-[[amino-(4-butan-2-ylanilino)methylidene]amino]butyl]carbamate;hydroiodide
SMILESCCC(C)c1ccc(N/C(N)=N/CCCCNC(=O)OC(C)(C)C)cc1.I
InChIInChI=1S/C20H34N4O2.HI/c1-6-15(2)16-9-11-17(12-10-16)24-18(21)22-13-7-8-14-23-19(25)26-20(3,4)5;/h9-12,15H,6-8,13-14H2,1-5H3,(H,23,25)(H3,21,22,24);1H
InChIKeyCKILGFNWVMGCRR-UHFFFAOYSA-N
XLogP4.85
TPSA88.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.43
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[4-[[amino(anilino)methylidene]amino]butyl]carbamate
CID 110026726
tert-butyl N-[4-[[amino-(3,4-dimethylanilino)methylidene]amino]butyl]carbamate;hydroiodide
CID 110027006
N-[2-[[amino-(4-butan-2-ylanilino)methylidene]amino]ethyl]-2,2-dimethylpropanamide
CID 111094948
1-(4-butan-2-ylphenyl)-2-(5-methoxypentyl)guanidine;hydroiodide
CID 111087548
[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734152
tert-butyl N-[2-[[amino(anilino)methylidene]amino]ethyl]carbamate;hydroiodide
CID 110916684
tert-butyl N-[3-[[amino-(3,4-dimethoxyanilino)methylidene]amino]propyl]carbamate;hydroiodide
CID 111044711
1-(4-butan-2-ylphenyl)-2-(2-hydroxyethyl)guanidine;hydroiodide
CID 111023000
tert-butyl N-[4-[[amino-(tert-butylamino)methylidene]amino]butyl]carbamate;hydroiodide
CID 110026948
1-(4-butan-2-ylphenyl)-2-(2-tert-butylsulfinylethyl)guanidine;hydroiodide
CID 111811503
tert-butyl N-[3-[[amino-(3-methylanilino)methylidene]amino]propyl]carbamate
CID 111044664
N-[4-[2-[[amino-(4-butan-2-ylanilino)methylidene]amino]ethyl]phenyl]acetamide
CID 111086193

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[amino-(4-butan-2-ylanilino)methylidene]amino]butyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[4-[[amino-(4-butan-2-ylanilino)methylidene]amino]butyl]carbamate;hydroiodide (CID 110026934) is tert-butyl N-[4-[[amino-(4-butan-2-ylanilino)methylidene]amino]butyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[4-[[amino-(4-butan-2-ylanilino)methylidene]amino]butyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[4-[[amino-(4-butan-2-ylanilino)methylidene]amino]butyl]carbamate;hydroiodide is CCC(C)c1ccc(N/C(N)=N/CCCCNC(=O)OC(C)(C)C)cc1.I.
What is the InChIKey of tert-butyl N-[4-[[amino-(4-butan-2-ylanilino)methylidene]amino]butyl]carbamate;hydroiodide?
The InChIKey is CKILGFNWVMGCRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O2.HI/c1-6-15(2)16-9-11-17(12-10-16)24-18(21)22-13-7-8-14-23-19(25)26-20(3,4)5;/h9-12,15H,6-8,13-14H2,1-5H3,(H,23,25)(H3,21,22,24);1H.
What are the key properties of tert-butyl N-[4-[[amino-(4-butan-2-ylanilino)methylidene]amino]butyl]carbamate;hydroiodide?
tert-butyl N-[4-[[amino-(4-butan-2-ylanilino)methylidene]amino]butyl]carbamate;hydroiodide has a molecular weight of 490.43 g/mol, XLogP of 4.85, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[amino-(4-butan-2-ylanilino)methylidene]amino]butyl]carbamate;hydroiodide is sourced from PubChem (CID 110026934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).