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

C17H29IN4O4 — CID 111044711

IUPACtert-butyl N-[3-[[amino-(3,4-dimethoxyanilino)methylidene]amino]propyl]carbamate;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CCCNC(=O)OC(C)(C)C)cc1OC.I
InChIInChI=1S/C17H28N4O4.HI/c1-17(2,3)25-16(22)20-10-6-9-19-15(18)21-12-7-8-13(23-4)14(11-12)24-5;/h7-8,11H,6,9-10H2,1-5H3,(H,20,22)(H3,18,19,21);1H
InChIKeyFDMNXTGOVVWOBR-UHFFFAOYSA-N
MW480.35 g/mol
LogP2.96
Rot. Bonds7

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

tert-butyl N-[3-[[amino-(3,4-dimethoxyanilino)methylidene]amino]propyl]carbamate;hydroiodide (PubChem CID 111044711) has the molecular formula C17H29IN4O4 and a molecular weight of 480.35 g/mol. Its IUPAC name is tert-butyl N-[3-[[amino-(3,4-dimethoxyanilino)methylidene]amino]propyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[3-[[amino-(3,4-dimethoxyanilino)methylidene]amino]propyl]carbamate;hydroiodide
PubChem CID111044711
Molecular FormulaC17H29IN4O4
Molecular Weight480.35 g/mol
Exact Mass480.12
IUPAC Nametert-butyl N-[3-[[amino-(3,4-dimethoxyanilino)methylidene]amino]propyl]carbamate;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CCCNC(=O)OC(C)(C)C)cc1OC.I
InChIInChI=1S/C17H28N4O4.HI/c1-17(2,3)25-16(22)20-10-6-9-19-15(18)21-12-7-8-13(23-4)14(11-12)24-5;/h7-8,11H,6,9-10H2,1-5H3,(H,20,22)(H3,18,19,21);1H
InChIKeyFDMNXTGOVVWOBR-UHFFFAOYSA-N
XLogP2.96
TPSA107.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.35
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(3,4-dimethylanilino)methylidene]amino]butyl]carbamate;hydroiodide
CID 110027006
tert-butyl N-[3-[[amino-(3-methylanilino)methylidene]amino]propyl]carbamate
CID 111044664
2-[2-(tert-butylamino)ethyl]-1-(3,4-dimethoxyphenyl)guanidine
CID 111803382
tert-butyl N-[4-[[amino(anilino)methylidene]amino]butyl]carbamate
CID 110026726
tert-butyl N-[3-[[amino-(3-phenoxyanilino)methylidene]amino]propyl]carbamate
CID 111598244
N-[3-[[amino-(3,4-dimethoxyanilino)methylidene]amino]propyl]thiophene-2-carboxamide
CID 111094399
tert-butyl N-[2-[[amino(anilino)methylidene]amino]ethyl]carbamate;hydroiodide
CID 110916684
tert-butyl N-[3-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]propyl]carbamate
CID 111044730
1-(3,4-dimethoxyphenyl)-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111067185
tert-butyl N-[4-[[amino-(4-butan-2-ylanilino)methylidene]amino]butyl]carbamate;hydroiodide
CID 110026934
tert-butyl 3-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]propanoate;hydroiodide
CID 111804941
1-(3,4-dimethoxyphenyl)-2-[3-(3-fluoroanilino)propyl]guanidine
CID 110032208

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[amino-(3,4-dimethoxyanilino)methylidene]amino]propyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[3-[[amino-(3,4-dimethoxyanilino)methylidene]amino]propyl]carbamate;hydroiodide (CID 111044711) is tert-butyl N-[3-[[amino-(3,4-dimethoxyanilino)methylidene]amino]propyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[3-[[amino-(3,4-dimethoxyanilino)methylidene]amino]propyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[3-[[amino-(3,4-dimethoxyanilino)methylidene]amino]propyl]carbamate;hydroiodide is COc1ccc(N/C(N)=N/CCCNC(=O)OC(C)(C)C)cc1OC.I.
What is the InChIKey of tert-butyl N-[3-[[amino-(3,4-dimethoxyanilino)methylidene]amino]propyl]carbamate;hydroiodide?
The InChIKey is FDMNXTGOVVWOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O4.HI/c1-17(2,3)25-16(22)20-10-6-9-19-15(18)21-12-7-8-13(23-4)14(11-12)24-5;/h7-8,11H,6,9-10H2,1-5H3,(H,20,22)(H3,18,19,21);1H.
What are the key properties of tert-butyl N-[3-[[amino-(3,4-dimethoxyanilino)methylidene]amino]propyl]carbamate;hydroiodide?
tert-butyl N-[3-[[amino-(3,4-dimethoxyanilino)methylidene]amino]propyl]carbamate;hydroiodide has a molecular weight of 480.35 g/mol, XLogP of 2.96, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[amino-(3,4-dimethoxyanilino)methylidene]amino]propyl]carbamate;hydroiodide is sourced from PubChem (CID 111044711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).