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

C12H18N4O2 — CID 77027555

IUPACN-[2-[[2-(N'-hydroxycarbamimidoyl)phenyl]methylamino]ethyl]acetamide
SMILESCC(=O)NCCNCc1ccccc1C(N)=NO
InChIInChI=1S/C12H18N4O2/c1-9(17)15-7-6-14-8-10-4-2-3-5-11(10)12(13)16-18/h2-5,14,18H,6-8H2,1H3,(H2,13,16)(H,15,17)
InChIKeyYOACACHLSGBGAK-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.01
Rot. Bonds6

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

N-[2-[[2-(N'-hydroxycarbamimidoyl)phenyl]methylamino]ethyl]acetamide (PubChem CID 77027555) has the molecular formula C12H18N4O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is N-[2-[[2-(N'-hydroxycarbamimidoyl)phenyl]methylamino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[[2-(N'-hydroxycarbamimidoyl)phenyl]methylamino]ethyl]acetamide
PubChem CID77027555
Molecular FormulaC12H18N4O2
Molecular Weight250.30 g/mol
Exact Mass250.14
IUPAC NameN-[2-[[2-(N'-hydroxycarbamimidoyl)phenyl]methylamino]ethyl]acetamide
SMILESCC(=O)NCCNCc1ccccc1C(N)=NO
InChIInChI=1S/C12H18N4O2/c1-9(17)15-7-6-14-8-10-4-2-3-5-11(10)12(13)16-18/h2-5,14,18H,6-8H2,1H3,(H2,13,16)(H,15,17)
InChIKeyYOACACHLSGBGAK-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

N'-hydroxy-2-(propylaminomethyl)benzenecarboximidamide
CID 77028736
2-[(2-ethoxyethylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77025252
N'-hydroxy-2-[[3-(methanesulfonamido)propylamino]methyl]benzenecarboximidamide
CID 106339634
N'-hydroxy-2-[(3,3,3-trifluoropropylamino)methyl]benzenecarboximidamide
CID 77030623
N'-hydroxy-2-[(3-methylbut-2-enylamino)methyl]benzenecarboximidamide
CID 114155961
3-[[2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-3-methylbutanamide
CID 106096843
N'-hydroxy-2-[[(1-methylcyclopentyl)methylamino]methyl]benzenecarboximidamide
CID 77027428
2-[(3-ethylpentan-3-ylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77055815
N'-hydroxy-2-[(2-hydroxybutylamino)methyl]benzenecarboximidamide
CID 113492257
N'-hydroxy-2-[(thiophen-2-ylmethylamino)methyl]benzenecarboximidamide
CID 77029595
N'-hydroxy-2-[[2-(1-methylpiperidin-4-yl)ethylamino]methyl]benzenecarboximidamide
CID 114515915
2-[(2,3-dihydroxypropylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77113883

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(N'-hydroxycarbamimidoyl)phenyl]methylamino]ethyl]acetamide?
The IUPAC name of N-[2-[[2-(N'-hydroxycarbamimidoyl)phenyl]methylamino]ethyl]acetamide (CID 77027555) is N-[2-[[2-(N'-hydroxycarbamimidoyl)phenyl]methylamino]ethyl]acetamide.
What is the SMILES notation for N-[2-[[2-(N'-hydroxycarbamimidoyl)phenyl]methylamino]ethyl]acetamide?
The canonical SMILES for N-[2-[[2-(N'-hydroxycarbamimidoyl)phenyl]methylamino]ethyl]acetamide is CC(=O)NCCNCc1ccccc1C(N)=NO.
What is the InChIKey of N-[2-[[2-(N'-hydroxycarbamimidoyl)phenyl]methylamino]ethyl]acetamide?
The InChIKey is YOACACHLSGBGAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2/c1-9(17)15-7-6-14-8-10-4-2-3-5-11(10)12(13)16-18/h2-5,14,18H,6-8H2,1H3,(H2,13,16)(H,15,17).
What are the key properties of N-[2-[[2-(N'-hydroxycarbamimidoyl)phenyl]methylamino]ethyl]acetamide?
N-[2-[[2-(N'-hydroxycarbamimidoyl)phenyl]methylamino]ethyl]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-[2-[[2-(N'-hydroxycarbamimidoyl)phenyl]methylamino]ethyl]acetamide is sourced from PubChem (CID 77027555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).