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

C23H33N5O2 — CID 111066203

IUPACtert-butyl N-[3-[[amino-(3,4-dimethylanilino)methylidene]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
SMILESCc1ccc(N/C(N)=N/CCCN(Cc2cccnc2)C(=O)OC(C)(C)C)cc1C
InChIInChI=1S/C23H33N5O2/c1-17-9-10-20(14-18(17)2)27-21(24)26-12-7-13-28(22(29)30-23(3,4)5)16-19-8-6-11-25-15-19/h6,8-11,14-15H,7,12-13,16H2,1-5H3,(H3,24,26,27)
InChIKeyRLELDGPIWSOANX-UHFFFAOYSA-N
MW411.55 g/mol
LogP4.25
Rot. Bonds7

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

tert-butyl N-[3-[[amino-(3,4-dimethylanilino)methylidene]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate (PubChem CID 111066203) has the molecular formula C23H33N5O2 and a molecular weight of 411.55 g/mol. Its IUPAC name is tert-butyl N-[3-[[amino-(3,4-dimethylanilino)methylidene]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[amino-(3,4-dimethylanilino)methylidene]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
PubChem CID111066203
Molecular FormulaC23H33N5O2
Molecular Weight411.55 g/mol
Exact Mass411.26
IUPAC Nametert-butyl N-[3-[[amino-(3,4-dimethylanilino)methylidene]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
SMILESCc1ccc(N/C(N)=N/CCCN(Cc2cccnc2)C(=O)OC(C)(C)C)cc1C
InChIInChI=1S/C23H33N5O2/c1-17-9-10-20(14-18(17)2)27-21(24)26-12-7-13-28(22(29)30-23(3,4)5)16-19-8-6-11-25-15-19/h6,8-11,14-15H,7,12-13,16H2,1-5H3,(H3,24,26,27)
InChIKeyRLELDGPIWSOANX-UHFFFAOYSA-N
XLogP4.25
TPSA92.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 54.25
H-Bond Donors ≤ 52
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'}

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Related Compounds

tert-butyl N-[3-[[amino-(3,4-dimethoxyanilino)methylidene]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
CID 111066221
tert-butyl N-[3-[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
CID 111066213
tert-butyl N-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate;hydroiodide
CID 109474940
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-[4-[[amino-(3,4-dimethylanilino)methylidene]amino]butyl]carbamate;hydroiodide
CID 110027006
tert-butyl N-[3-[[(cyclopentylamino)-(ethylamino)methylidene]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
CID 110991765
tert-butyl N-(pyridin-3-ylmethyl)-N-[3-(2,2,2-trifluoroethoxycarbonylamino)propyl]carbamate
CID 47050197
tert-butyl N-[3-[(N-butyl-N'-methylcarbamimidoyl)amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
CID 111151844
tert-butyl N-[3-[(6-methylpyridine-2-carbonyl)amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
CID 60528038
tert-butyl N-[3-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
CID 110975621
1-(3,4-dimethylphenyl)-2-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide
CID 111802855

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[amino-(3,4-dimethylanilino)methylidene]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate?
The IUPAC name of tert-butyl N-[3-[[amino-(3,4-dimethylanilino)methylidene]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate (CID 111066203) is tert-butyl N-[3-[[amino-(3,4-dimethylanilino)methylidene]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate.
What is the SMILES notation for tert-butyl N-[3-[[amino-(3,4-dimethylanilino)methylidene]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate?
The canonical SMILES for tert-butyl N-[3-[[amino-(3,4-dimethylanilino)methylidene]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate is Cc1ccc(N/C(N)=N/CCCN(Cc2cccnc2)C(=O)OC(C)(C)C)cc1C.
What is the InChIKey of tert-butyl N-[3-[[amino-(3,4-dimethylanilino)methylidene]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate?
The InChIKey is RLELDGPIWSOANX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O2/c1-17-9-10-20(14-18(17)2)27-21(24)26-12-7-13-28(22(29)30-23(3,4)5)16-19-8-6-11-25-15-19/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-dimethylanilino)methylidene]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate?
tert-butyl N-[3-[[amino-(3,4-dimethylanilino)methylidene]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate has a molecular weight of 411.55 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[amino-(3,4-dimethylanilino)methylidene]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate is sourced from PubChem (CID 111066203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).