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

C23H33N5O4 — CID 111066221

IUPACtert-butyl N-[3-[[amino-(3,4-dimethoxyanilino)methylidene]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
SMILESCOc1ccc(N/C(N)=N/CCCN(Cc2cccnc2)C(=O)OC(C)(C)C)cc1OC
InChIInChI=1S/C23H33N5O4/c1-23(2,3)32-22(29)28(16-17-8-6-11-25-15-17)13-7-12-26-21(24)27-18-9-10-19(30-4)20(14-18)31-5/h6,8-11,14-15H,7,12-13,16H2,1-5H3,(H3,24,26,27)
InChIKeyIZGLWINQXHMKOZ-UHFFFAOYSA-N
MW443.55 g/mol
LogP3.65
Rot. Bonds9

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

tert-butyl N-[3-[[amino-(3,4-dimethoxyanilino)methylidene]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate (PubChem CID 111066221) has the molecular formula C23H33N5O4 and a molecular weight of 443.55 g/mol. Its IUPAC name is tert-butyl N-[3-[[amino-(3,4-dimethoxyanilino)methylidene]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[amino-(3,4-dimethoxyanilino)methylidene]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
PubChem CID111066221
Molecular FormulaC23H33N5O4
Molecular Weight443.55 g/mol
Exact Mass443.25
IUPAC Nametert-butyl N-[3-[[amino-(3,4-dimethoxyanilino)methylidene]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
SMILESCOc1ccc(N/C(N)=N/CCCN(Cc2cccnc2)C(=O)OC(C)(C)C)cc1OC
InChIInChI=1S/C23H33N5O4/c1-23(2,3)32-22(29)28(16-17-8-6-11-25-15-17)13-7-12-26-21(24)27-18-9-10-19(30-4)20(14-18)31-5/h6,8-11,14-15H,7,12-13,16H2,1-5H3,(H3,24,26,27)
InChIKeyIZGLWINQXHMKOZ-UHFFFAOYSA-N
XLogP3.65
TPSA111.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

tert-butyl N-[3-[[amino-(3,4-dimethylanilino)methylidene]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
CID 111066203
tert-butyl N-[3-[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
CID 111066213
1-(3,4-dimethoxyphenyl)-2-(pyridin-3-ylmethyl)guanidine
CID 111023354
tert-butyl N-[3-[[amino-(3,4-dimethoxyanilino)methylidene]amino]propyl]carbamate;hydroiodide
CID 111044711
tert-butyl N-[3-[(2-methylcyclopropanecarbonyl)amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
CID 47061357
tert-butyl N-[2-(dimethylamino)ethyl]-N-(pyridin-3-ylmethyl)carbamate
CID 63788521
tert-butyl N-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate;hydroiodide
CID 109474940
tert-butyl N-[3-[[(cyclopentylamino)-(ethylamino)methylidene]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
CID 110991765
2-[2-[benzyl(methyl)amino]ethyl]-1-(3,4-dimethoxyphenyl)guanidine
CID 111078731
tert-butyl N-[3-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
CID 110975621
tert-butyl N-[3-[(N-butyl-N'-methylcarbamimidoyl)amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
CID 111151844
tert-butyl N-(pyridin-3-ylmethyl)-N-[3-(2,2,2-trifluoroethoxycarbonylamino)propyl]carbamate
CID 47050197

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[amino-(3,4-dimethoxyanilino)methylidene]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate?
The IUPAC name of tert-butyl N-[3-[[amino-(3,4-dimethoxyanilino)methylidene]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate (CID 111066221) is tert-butyl N-[3-[[amino-(3,4-dimethoxyanilino)methylidene]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate.
What is the SMILES notation for tert-butyl N-[3-[[amino-(3,4-dimethoxyanilino)methylidene]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate?
The canonical SMILES for tert-butyl N-[3-[[amino-(3,4-dimethoxyanilino)methylidene]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate is COc1ccc(N/C(N)=N/CCCN(Cc2cccnc2)C(=O)OC(C)(C)C)cc1OC.
What is the InChIKey of tert-butyl N-[3-[[amino-(3,4-dimethoxyanilino)methylidene]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate?
The InChIKey is IZGLWINQXHMKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O4/c1-23(2,3)32-22(29)28(16-17-8-6-11-25-15-17)13-7-12-26-21(24)27-18-9-10-19(30-4)20(14-18)31-5/h6,8-11,14-15H,7,12-13,16H2,1-5H3,(H3,24,26,27).
What are the key properties of tert-butyl N-[3-[[amino-(3,4-dimethoxyanilino)methylidene]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate?
tert-butyl N-[3-[[amino-(3,4-dimethoxyanilino)methylidene]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate has a molecular weight of 443.55 g/mol, XLogP of 3.65, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[amino-(3,4-dimethoxyanilino)methylidene]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate is sourced from PubChem (CID 111066221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).