tert-butyl N-[4-[[amino-(3,4-dimethylanilino)methylidene]amino]butyl]carbamate;hydroiodide

C18H31IN4O2 — CID 110027006

IUPACtert-butyl N-[4-[[amino-(3,4-dimethylanilino)methylidene]amino]butyl]carbamate;hydroiodide
SMILESCc1ccc(N/C(N)=N/CCCCNC(=O)OC(C)(C)C)cc1C.I
InChIInChI=1S/C18H30N4O2.HI/c1-13-8-9-15(12-14(13)2)22-16(19)20-10-6-7-11-21-17(23)24-18(3,4)5;/h8-9,12H,6-7,10-11H2,1-5H3,(H,21,23)(H3,19,20,22);1H
InChIKeyMRGZKNQWDCIMRR-UHFFFAOYSA-N
MW462.38 g/mol
LogP3.95
Rot. Bonds6

About tert-butyl N-[4-[[amino-(3,4-dimethylanilino)methylidene]amino]butyl]carbamate;hydroiodide

tert-butyl N-[4-[[amino-(3,4-dimethylanilino)methylidene]amino]butyl]carbamate;hydroiodide (PubChem CID 110027006) has the molecular formula C18H31IN4O2 and a molecular weight of 462.38 g/mol. Its IUPAC name is tert-butyl N-[4-[[amino-(3,4-dimethylanilino)methylidene]amino]butyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[4-[[amino-(3,4-dimethylanilino)methylidene]amino]butyl]carbamate;hydroiodide
PubChem CID110027006
Molecular FormulaC18H31IN4O2
Molecular Weight462.38 g/mol
Exact Mass462.15
IUPAC Nametert-butyl N-[4-[[amino-(3,4-dimethylanilino)methylidene]amino]butyl]carbamate;hydroiodide
SMILESCc1ccc(N/C(N)=N/CCCCNC(=O)OC(C)(C)C)cc1C.I
InChIInChI=1S/C18H30N4O2.HI/c1-13-8-9-15(12-14(13)2)22-16(19)20-10-6-7-11-21-17(23)24-18(3,4)5;/h8-9,12H,6-7,10-11H2,1-5H3,(H,21,23)(H3,19,20,22);1H
InChIKeyMRGZKNQWDCIMRR-UHFFFAOYSA-N
XLogP3.95
TPSA88.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.38
LogP ≤ 53.95
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-[3-[[amino-(3,4-dimethoxyanilino)methylidene]amino]propyl]carbamate;hydroiodide
CID 111044711
tert-butyl N-[4-[[amino(anilino)methylidene]amino]butyl]carbamate
CID 110026726
tert-butyl N-[3-[[amino-(3-methylanilino)methylidene]amino]propyl]carbamate
CID 111044664
tert-butyl N-[4-[[amino-(4-butan-2-ylanilino)methylidene]amino]butyl]carbamate;hydroiodide
CID 110026934
methyl 7-[[amino-(3,4-dimethylanilino)methylidene]amino]heptanoate;hydroiodide
CID 111040536
tert-butyl N-[4-[[amino-(tert-butylamino)methylidene]amino]butyl]carbamate;hydroiodide
CID 110026948
tert-butyl N-[4-(3,4-dimethylanilino)-4-oxobutyl]carbamate
CID 9138446
tert-butyl N-[2-[[amino(anilino)methylidene]amino]ethyl]carbamate;hydroiodide
CID 110916684
ethyl 4-[[amino-(3,4-dimethylanilino)methylidene]amino]butanoate;hydroiodide
CID 111025604
tert-butyl N-[3-[[amino-(3-phenoxyanilino)methylidene]amino]propyl]carbamate
CID 111598244
tert-butyl N-[4-[[amino-[2-(methoxymethyl)anilino]methylidene]amino]butyl]carbamate;hydroiodide
CID 110027020
N-[2-[[amino-(3,4-dimethylanilino)methylidene]amino]ethyl]-4-bromobenzamide;hydroiodide
CID 111075534

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[amino-(3,4-dimethylanilino)methylidene]amino]butyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[4-[[amino-(3,4-dimethylanilino)methylidene]amino]butyl]carbamate;hydroiodide (CID 110027006) is tert-butyl N-[4-[[amino-(3,4-dimethylanilino)methylidene]amino]butyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[4-[[amino-(3,4-dimethylanilino)methylidene]amino]butyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[4-[[amino-(3,4-dimethylanilino)methylidene]amino]butyl]carbamate;hydroiodide is Cc1ccc(N/C(N)=N/CCCCNC(=O)OC(C)(C)C)cc1C.I.
What is the InChIKey of tert-butyl N-[4-[[amino-(3,4-dimethylanilino)methylidene]amino]butyl]carbamate;hydroiodide?
The InChIKey is MRGZKNQWDCIMRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O2.HI/c1-13-8-9-15(12-14(13)2)22-16(19)20-10-6-7-11-21-17(23)24-18(3,4)5;/h8-9,12H,6-7,10-11H2,1-5H3,(H,21,23)(H3,19,20,22);1H.
What are the key properties of tert-butyl N-[4-[[amino-(3,4-dimethylanilino)methylidene]amino]butyl]carbamate;hydroiodide?
tert-butyl N-[4-[[amino-(3,4-dimethylanilino)methylidene]amino]butyl]carbamate;hydroiodide has a molecular weight of 462.38 g/mol, XLogP of 3.95, 6 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-(3,4-dimethylanilino)methylidene]amino]butyl]carbamate;hydroiodide is sourced from PubChem (CID 110027006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).