tert-butyl N-[[3-[[N-[amino-(2-chloro-4-pyridinyl)methylidene]-N'-ethenylcarbamimidoyl]amino]phenyl]methyl]carbamate

C21H25ClN6O2 — CID 173499572

IUPACtert-butyl N-[[3-[[N-[amino-(2-chloro-4-pyridinyl)methylidene]-N'-ethenylcarbamimidoyl]amino]phenyl]methyl]carbamate
SMILESC=C/N=C(/N=C(N)c1ccnc(Cl)c1)Nc1cccc(CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C21H25ClN6O2/c1-5-24-19(28-18(23)15-9-10-25-17(22)12-15)27-16-8-6-7-14(11-16)13-26-20(29)30-21(2,3)4/h5-12H,1,13H2,2-4H3,(H,26,29)(H3,23,24,27,28)
InChIKeyUPIRTPANKAKPLS-UHFFFAOYSA-N
MW428.92 g/mol
LogP4.08
Rot. Bonds5

About tert-butyl N-[[3-[[N-[amino-(2-chloro-4-pyridinyl)methylidene]-N'-ethenylcarbamimidoyl]amino]phenyl]methyl]carbamate

tert-butyl N-[[3-[[N-[amino-(2-chloro-4-pyridinyl)methylidene]-N'-ethenylcarbamimidoyl]amino]phenyl]methyl]carbamate (PubChem CID 173499572) has the molecular formula C21H25ClN6O2 and a molecular weight of 428.92 g/mol. Its IUPAC name is tert-butyl N-[[3-[[N-[amino-(2-chloro-4-pyridinyl)methylidene]-N'-ethenylcarbamimidoyl]amino]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[[N-[amino-(2-chloro-4-pyridinyl)methylidene]-N'-ethenylcarbamimidoyl]amino]phenyl]methyl]carbamate
PubChem CID173499572
Molecular FormulaC21H25ClN6O2
Molecular Weight428.92 g/mol
Exact Mass428.17
IUPAC Nametert-butyl N-[[3-[[N-[amino-(2-chloro-4-pyridinyl)methylidene]-N'-ethenylcarbamimidoyl]amino]phenyl]methyl]carbamate
SMILESC=C/N=C(/N=C(N)c1ccnc(Cl)c1)Nc1cccc(CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C21H25ClN6O2/c1-5-24-19(28-18(23)15-9-10-25-17(22)12-15)27-16-8-6-7-14(11-16)13-26-20(29)30-21(2,3)4/h5-12H,1,13H2,2-4H3,(H,26,29)(H3,23,24,27,28)
InChIKeyUPIRTPANKAKPLS-UHFFFAOYSA-N
XLogP4.08
TPSA113.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.92
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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tert-butyl N-[[3-(2,3-dimethylbutan-2-yloxyamino)phenyl]methyl]carbamate
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methyl N-[[3-(carbamoylamino)phenyl]methyl]carbamate
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tert-butyl N-[[3-(2-hydroxypropylamino)phenyl]methyl]carbamate
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tert-butyl N-[[3-[1-(1,3-thiazol-2-yl)ethylamino]phenyl]methyl]carbamate
CID 103936431

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[[N-[amino-(2-chloro-4-pyridinyl)methylidene]-N'-ethenylcarbamimidoyl]amino]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-[[N-[amino-(2-chloro-4-pyridinyl)methylidene]-N'-ethenylcarbamimidoyl]amino]phenyl]methyl]carbamate (CID 173499572) is tert-butyl N-[[3-[[N-[amino-(2-chloro-4-pyridinyl)methylidene]-N'-ethenylcarbamimidoyl]amino]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[[N-[amino-(2-chloro-4-pyridinyl)methylidene]-N'-ethenylcarbamimidoyl]amino]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[[N-[amino-(2-chloro-4-pyridinyl)methylidene]-N'-ethenylcarbamimidoyl]amino]phenyl]methyl]carbamate is C=C/N=C(/N=C(N)c1ccnc(Cl)c1)Nc1cccc(CNC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[[3-[[N-[amino-(2-chloro-4-pyridinyl)methylidene]-N'-ethenylcarbamimidoyl]amino]phenyl]methyl]carbamate?
The InChIKey is UPIRTPANKAKPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN6O2/c1-5-24-19(28-18(23)15-9-10-25-17(22)12-15)27-16-8-6-7-14(11-16)13-26-20(29)30-21(2,3)4/h5-12H,1,13H2,2-4H3,(H,26,29)(H3,23,24,27,28).
What are the key properties of tert-butyl N-[[3-[[N-[amino-(2-chloro-4-pyridinyl)methylidene]-N'-ethenylcarbamimidoyl]amino]phenyl]methyl]carbamate?
tert-butyl N-[[3-[[N-[amino-(2-chloro-4-pyridinyl)methylidene]-N'-ethenylcarbamimidoyl]amino]phenyl]methyl]carbamate has a molecular weight of 428.92 g/mol, XLogP of 4.08, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[[N-[amino-(2-chloro-4-pyridinyl)methylidene]-N'-ethenylcarbamimidoyl]amino]phenyl]methyl]carbamate is sourced from PubChem (CID 173499572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).