tert-butyl N-[4-[[amino-[2-(methoxymethyl)anilino]methylidene]amino]butyl]carbamate;hydroiodide

C18H31IN4O3 — CID 110027020

IUPACtert-butyl N-[4-[[amino-[2-(methoxymethyl)anilino]methylidene]amino]butyl]carbamate;hydroiodide
SMILESCOCc1ccccc1N/C(N)=N/CCCCNC(=O)OC(C)(C)C.I
InChIInChI=1S/C18H30N4O3.HI/c1-18(2,3)25-17(23)21-12-8-7-11-20-16(19)22-15-10-6-5-9-14(15)13-24-4;/h5-6,9-10H,7-8,11-13H2,1-4H3,(H,21,23)(H3,19,20,22);1H
InChIKeyBJDBMJLWAAXINB-UHFFFAOYSA-N
MW478.38 g/mol
LogP3.48
Rot. Bonds8

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

tert-butyl N-[4-[[amino-[2-(methoxymethyl)anilino]methylidene]amino]butyl]carbamate;hydroiodide (PubChem CID 110027020) has the molecular formula C18H31IN4O3 and a molecular weight of 478.38 g/mol. Its IUPAC name is tert-butyl N-[4-[[amino-[2-(methoxymethyl)anilino]methylidene]amino]butyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[4-[[amino-[2-(methoxymethyl)anilino]methylidene]amino]butyl]carbamate;hydroiodide
PubChem CID110027020
Molecular FormulaC18H31IN4O3
Molecular Weight478.38 g/mol
Exact Mass478.14
IUPAC Nametert-butyl N-[4-[[amino-[2-(methoxymethyl)anilino]methylidene]amino]butyl]carbamate;hydroiodide
SMILESCOCc1ccccc1N/C(N)=N/CCCCNC(=O)OC(C)(C)C.I
InChIInChI=1S/C18H30N4O3.HI/c1-18(2,3)25-17(23)21-12-8-7-11-20-16(19)22-15-10-6-5-9-14(15)13-24-4;/h5-6,9-10H,7-8,11-13H2,1-4H3,(H,21,23)(H3,19,20,22);1H
InChIKeyBJDBMJLWAAXINB-UHFFFAOYSA-N
XLogP3.48
TPSA97.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.38
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(tert-butylamino)methylidene]amino]butyl]carbamate;hydroiodide
CID 110026948
tert-butyl N-[4-[[amino-(3,4-dimethylanilino)methylidene]amino]butyl]carbamate;hydroiodide
CID 110027006
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
tert-butyl N-[4-[[amino-(4-butan-2-ylanilino)methylidene]amino]butyl]carbamate;hydroiodide
CID 110026934
2-tert-butyl-1-[2-(methoxymethyl)phenyl]guanidine
CID 62378566
tert-butyl N-[3-[[amino-(3-methylanilino)methylidene]amino]propyl]carbamate
CID 111044664
tert-butyl N-[2-[(2-carbamoylphenyl)carbamoylamino]ethyl]carbamate
CID 108864505
tert-butyl 7-[[amino-(2-methoxyanilino)methylidene]amino]heptanoate
CID 111811346
tert-butyl N-[3-[[amino-(3-phenoxyanilino)methylidene]amino]propyl]carbamate
CID 111598244
tert-butyl N-[3-[[amino-(hexylamino)methylidene]amino]propyl]carbamate;hydroiodide
CID 111044691

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[amino-[2-(methoxymethyl)anilino]methylidene]amino]butyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[4-[[amino-[2-(methoxymethyl)anilino]methylidene]amino]butyl]carbamate;hydroiodide (CID 110027020) is tert-butyl N-[4-[[amino-[2-(methoxymethyl)anilino]methylidene]amino]butyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[4-[[amino-[2-(methoxymethyl)anilino]methylidene]amino]butyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[4-[[amino-[2-(methoxymethyl)anilino]methylidene]amino]butyl]carbamate;hydroiodide is COCc1ccccc1N/C(N)=N/CCCCNC(=O)OC(C)(C)C.I.
What is the InChIKey of tert-butyl N-[4-[[amino-[2-(methoxymethyl)anilino]methylidene]amino]butyl]carbamate;hydroiodide?
The InChIKey is BJDBMJLWAAXINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O3.HI/c1-18(2,3)25-17(23)21-12-8-7-11-20-16(19)22-15-10-6-5-9-14(15)13-24-4;/h5-6,9-10H,7-8,11-13H2,1-4H3,(H,21,23)(H3,19,20,22);1H.
What are the key properties of tert-butyl N-[4-[[amino-[2-(methoxymethyl)anilino]methylidene]amino]butyl]carbamate;hydroiodide?
tert-butyl N-[4-[[amino-[2-(methoxymethyl)anilino]methylidene]amino]butyl]carbamate;hydroiodide has a molecular weight of 478.38 g/mol, XLogP of 3.48, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[amino-[2-(methoxymethyl)anilino]methylidene]amino]butyl]carbamate;hydroiodide is sourced from PubChem (CID 110027020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).