N-tert-butyl-2-[[2-[(Z)-N'-hydroxycarbamimidoyl]-4-pyridinyl]methylamino]acetamide

C13H21N5O2 — CID 136965485

IUPACN-tert-butyl-2-[[2-[(Z)-N'-hydroxycarbamimidoyl]-4-pyridinyl]methylamino]acetamide
SMILESCC(C)(C)NC(=O)CNCc1ccnc(/C(N)=N/O)c1
InChIInChI=1S/C13H21N5O2/c1-13(2,3)17-11(19)8-15-7-9-4-5-16-10(6-9)12(14)18-20/h4-6,15,20H,7-8H2,1-3H3,(H2,14,18)(H,17,19)
InChIKeyVEFDLTCXZJUHMB-UHFFFAOYSA-N
MW279.34 g/mol
LogP0.18
Rot. Bonds5

About N-tert-butyl-2-[[2-[(Z)-N'-hydroxycarbamimidoyl]-4-pyridinyl]methylamino]acetamide

N-tert-butyl-2-[[2-[(Z)-N'-hydroxycarbamimidoyl]-4-pyridinyl]methylamino]acetamide (PubChem CID 136965485) has the molecular formula C13H21N5O2 and a molecular weight of 279.34 g/mol. Its IUPAC name is N-tert-butyl-2-[[2-[(Z)-N'-hydroxycarbamimidoyl]-4-pyridinyl]methylamino]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[2-[(Z)-N'-hydroxycarbamimidoyl]-4-pyridinyl]methylamino]acetamide
PubChem CID136965485
Molecular FormulaC13H21N5O2
Molecular Weight279.34 g/mol
Exact Mass279.17
IUPAC NameN-tert-butyl-2-[[2-[(Z)-N'-hydroxycarbamimidoyl]-4-pyridinyl]methylamino]acetamide
SMILESCC(C)(C)NC(=O)CNCc1ccnc(/C(N)=N/O)c1
InChIInChI=1S/C13H21N5O2/c1-13(2,3)17-11(19)8-15-7-9-4-5-16-10(6-9)12(14)18-20/h4-6,15,20H,7-8H2,1-3H3,(H2,14,18)(H,17,19)
InChIKeyVEFDLTCXZJUHMB-UHFFFAOYSA-N
XLogP0.18
TPSA112.63 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 50.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[2-[(Z)-N'-hydroxycarbamimidoyl]-4-pyridinyl]methylamino]-2,2-dimethylpropanamide
CID 136843222
4-[(furan-3-ylmethylamino)methyl]-N'-hydroxypyridine-2-carboximidamide
CID 136960720
N'-hydroxy-4-[[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]methyl]pyridine-2-carboximidamide
CID 136805792
N'-hydroxy-4-[(octylamino)methyl]pyridine-2-carboximidamide
CID 136920360
4-[(2-ethoxypropylamino)methyl]-N'-hydroxypyridine-2-carboximidamide
CID 136930444
N-ethyl-2-[[2-[(Z)-N'-hydroxycarbamimidoyl]-4-pyridinyl]methylsulfanyl]acetamide
CID 136980183
N'-hydroxy-4-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]pyridine-2-carboximidamide
CID 136811550
N'-hydroxy-4-[[(1-propylcyclopropyl)methylamino]methyl]pyridine-2-carboximidamide
CID 136711900
N-tert-butyl-2-[(3-chlorophenyl)methylamino]acetamide
CID 55024120
N'-hydroxy-4-[[2-(2-methylprop-2-enoxy)ethylamino]methyl]pyridine-2-carboximidamide
CID 136987934
N'-hydroxy-4-[[2-(triazol-1-yl)ethylamino]methyl]pyridine-2-carboximidamide
CID 136824793
N'-hydroxy-4-[(2-methylsulfanylanilino)methyl]pyridine-2-carboximidamide
CID 136759655

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[2-[(Z)-N'-hydroxycarbamimidoyl]-4-pyridinyl]methylamino]acetamide?
The IUPAC name of N-tert-butyl-2-[[2-[(Z)-N'-hydroxycarbamimidoyl]-4-pyridinyl]methylamino]acetamide (CID 136965485) is N-tert-butyl-2-[[2-[(Z)-N'-hydroxycarbamimidoyl]-4-pyridinyl]methylamino]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[2-[(Z)-N'-hydroxycarbamimidoyl]-4-pyridinyl]methylamino]acetamide?
The canonical SMILES for N-tert-butyl-2-[[2-[(Z)-N'-hydroxycarbamimidoyl]-4-pyridinyl]methylamino]acetamide is CC(C)(C)NC(=O)CNCc1ccnc(/C(N)=N/O)c1.
What is the InChIKey of N-tert-butyl-2-[[2-[(Z)-N'-hydroxycarbamimidoyl]-4-pyridinyl]methylamino]acetamide?
The InChIKey is VEFDLTCXZJUHMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O2/c1-13(2,3)17-11(19)8-15-7-9-4-5-16-10(6-9)12(14)18-20/h4-6,15,20H,7-8H2,1-3H3,(H2,14,18)(H,17,19).
What are the key properties of N-tert-butyl-2-[[2-[(Z)-N'-hydroxycarbamimidoyl]-4-pyridinyl]methylamino]acetamide?
N-tert-butyl-2-[[2-[(Z)-N'-hydroxycarbamimidoyl]-4-pyridinyl]methylamino]acetamide has a molecular weight of 279.34 g/mol, XLogP of 0.18, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[2-[(Z)-N'-hydroxycarbamimidoyl]-4-pyridinyl]methylamino]acetamide is sourced from PubChem (CID 136965485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).