N-ethyl-2-[[3-(N'-hydroxycarbamimidoyl)phenyl]methylamino]acetamide

C12H18N4O2 — CID 77030457

IUPACN-ethyl-2-[[3-(N'-hydroxycarbamimidoyl)phenyl]methylamino]acetamide
SMILESCCNC(=O)CNCc1cccc(C(N)=NO)c1
InChIInChI=1S/C12H18N4O2/c1-2-15-11(17)8-14-7-9-4-3-5-10(6-9)12(13)16-18/h3-6,14,18H,2,7-8H2,1H3,(H2,13,16)(H,15,17)
InChIKeyIRJBZIURCYPYQC-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.01
Rot. Bonds6

About N-ethyl-2-[[3-(N'-hydroxycarbamimidoyl)phenyl]methylamino]acetamide

N-ethyl-2-[[3-(N'-hydroxycarbamimidoyl)phenyl]methylamino]acetamide (PubChem CID 77030457) has the molecular formula C12H18N4O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is N-ethyl-2-[[3-(N'-hydroxycarbamimidoyl)phenyl]methylamino]acetamide.

Molecular Properties

Compound NameN-ethyl-2-[[3-(N'-hydroxycarbamimidoyl)phenyl]methylamino]acetamide
PubChem CID77030457
Molecular FormulaC12H18N4O2
Molecular Weight250.30 g/mol
Exact Mass250.14
IUPAC NameN-ethyl-2-[[3-(N'-hydroxycarbamimidoyl)phenyl]methylamino]acetamide
SMILESCCNC(=O)CNCc1cccc(C(N)=NO)c1
InChIInChI=1S/C12H18N4O2/c1-2-15-11(17)8-14-7-9-4-3-5-10(6-9)12(13)16-18/h3-6,14,18H,2,7-8H2,1H3,(H2,13,16)(H,15,17)
InChIKeyIRJBZIURCYPYQC-UHFFFAOYSA-N
XLogP0.01
TPSA99.74 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-(ethylamino)-2-oxoethyl]amino]methyl]benzamide
CID 43566996
N'-hydroxy-3-[(2-methylprop-2-enylamino)methyl]benzenecarboximidamide
CID 114617394
N'-hydroxy-3-(propylaminomethyl)benzenecarboximidamide
CID 77028524
3-[(2,2-dimethylpropylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77032714
N'-hydroxy-3-[[(2-hydroxy-2-methylpropyl)amino]methyl]benzenecarboximidamide
CID 77056345
3-bromo-N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]benzamide
CID 76932708
2-[[3-(N'-hydroxycarbamimidoyl)phenyl]methylamino]-N-propylpropanamide
CID 77030886
N-ethyl-2-[(3-phenoxyphenyl)methylamino]acetamide
CID 43398912
N'-hydroxy-3-[[(2-methylphenyl)methylamino]methyl]benzenecarboximidamide
CID 77028839
tert-butyl 3-[[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]propanoate
CID 89023446
N'-hydroxy-3-[(2,3,3-trimethylbutylamino)methyl]benzenecarboximidamide
CID 83144415
N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-3-iodobenzamide
CID 76932775

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[[3-(N'-hydroxycarbamimidoyl)phenyl]methylamino]acetamide?
The IUPAC name of N-ethyl-2-[[3-(N'-hydroxycarbamimidoyl)phenyl]methylamino]acetamide (CID 77030457) is N-ethyl-2-[[3-(N'-hydroxycarbamimidoyl)phenyl]methylamino]acetamide.
What is the SMILES notation for N-ethyl-2-[[3-(N'-hydroxycarbamimidoyl)phenyl]methylamino]acetamide?
The canonical SMILES for N-ethyl-2-[[3-(N'-hydroxycarbamimidoyl)phenyl]methylamino]acetamide is CCNC(=O)CNCc1cccc(C(N)=NO)c1.
What is the InChIKey of N-ethyl-2-[[3-(N'-hydroxycarbamimidoyl)phenyl]methylamino]acetamide?
The InChIKey is IRJBZIURCYPYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2/c1-2-15-11(17)8-14-7-9-4-3-5-10(6-9)12(13)16-18/h3-6,14,18H,2,7-8H2,1H3,(H2,13,16)(H,15,17).
What are the key properties of N-ethyl-2-[[3-(N'-hydroxycarbamimidoyl)phenyl]methylamino]acetamide?
N-ethyl-2-[[3-(N'-hydroxycarbamimidoyl)phenyl]methylamino]acetamide has a molecular weight of 250.30 g/mol, XLogP of 0.01, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[[3-(N'-hydroxycarbamimidoyl)phenyl]methylamino]acetamide is sourced from PubChem (CID 77030457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).