N-(2-acetamidoethyl)-4-[(Z)-N'-hydroxycarbamimidoyl]benzamide

C12H16N4O3 — CID 43553032

IUPACN-(2-acetamidoethyl)-4-[(Z)-N'-hydroxycarbamimidoyl]benzamide
SMILESCC(=O)NCCNC(=O)c1ccc(/C(N)=N/O)cc1
InChIInChI=1S/C12H16N4O3/c1-8(17)14-6-7-15-12(18)10-4-2-9(3-5-10)11(13)16-19/h2-5,19H,6-7H2,1H3,(H2,13,16)(H,14,17)(H,15,18)
InChIKeyBILPSKKRSRLELL-UHFFFAOYSA-N
MW264.29 g/mol
LogP-0.35
Rot. Bonds5

About N-(2-acetamidoethyl)-4-[(Z)-N'-hydroxycarbamimidoyl]benzamide

N-(2-acetamidoethyl)-4-[(Z)-N'-hydroxycarbamimidoyl]benzamide (PubChem CID 43553032) has the molecular formula C12H16N4O3 and a molecular weight of 264.29 g/mol. Its IUPAC name is N-(2-acetamidoethyl)-4-[(Z)-N'-hydroxycarbamimidoyl]benzamide.

Molecular Properties

Compound NameN-(2-acetamidoethyl)-4-[(Z)-N'-hydroxycarbamimidoyl]benzamide
PubChem CID43553032
Molecular FormulaC12H16N4O3
Molecular Weight264.29 g/mol
Exact Mass264.12
IUPAC NameN-(2-acetamidoethyl)-4-[(Z)-N'-hydroxycarbamimidoyl]benzamide
SMILESCC(=O)NCCNC(=O)c1ccc(/C(N)=N/O)cc1
InChIInChI=1S/C12H16N4O3/c1-8(17)14-6-7-15-12(18)10-4-2-9(3-5-10)11(13)16-19/h2-5,19H,6-7H2,1H3,(H2,13,16)(H,14,17)(H,15,18)
InChIKeyBILPSKKRSRLELL-UHFFFAOYSA-N
XLogP-0.35
TPSA116.81 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.29
LogP ≤ 5-0.35
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-(5-amino-5-oxopentyl)-4-[(Z)-N'-hydroxycarbamimidoyl]benzamide
CID 106240158
4-(N'-hydroxycarbamimidoyl)-N-[3-oxo-3-(propylamino)propyl]benzamide
CID 76927606
4-(N'-hydroxycarbamimidoyl)-N-(3-methylsulfonylpropyl)benzamide
CID 76930247
N-[2-[ethyl(methyl)amino]ethyl]-4-(N'-hydroxycarbamimidoyl)benzamide
CID 76947328
N-(2-acetamidoethyl)-4-methylbenzamide
CID 4186573
4-[(Z)-N'-hydroxycarbamimidoyl]-N-(3-methyl-2-propan-2-ylbutyl)benzamide
CID 102907478
4-[(E)-N'-hydroxycarbamimidoyl]-N-(5,5,5-trifluoropentyl)benzamide
CID 115521654
N-(2-cyclohexylethyl)-4-[(Z)-N'-hydroxycarbamimidoyl]benzamide
CID 60916634
N-(2-acetamidoethyl)-4-methoxybenzamide
CID 30596623
4-[(Z)-N'-hydroxycarbamimidoyl]-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]benzamide
CID 106421849
4-[(Z)-N'-hydroxycarbamimidoyl]-N-pentan-3-ylbenzamide
CID 43332996
N-(2-acetamidoethyl)-4-(diethylamino)benzamide
CID 2481626

Frequently Asked Questions

What is the IUPAC name of N-(2-acetamidoethyl)-4-[(Z)-N'-hydroxycarbamimidoyl]benzamide?
The IUPAC name of N-(2-acetamidoethyl)-4-[(Z)-N'-hydroxycarbamimidoyl]benzamide (CID 43553032) is N-(2-acetamidoethyl)-4-[(Z)-N'-hydroxycarbamimidoyl]benzamide.
What is the SMILES notation for N-(2-acetamidoethyl)-4-[(Z)-N'-hydroxycarbamimidoyl]benzamide?
The canonical SMILES for N-(2-acetamidoethyl)-4-[(Z)-N'-hydroxycarbamimidoyl]benzamide is CC(=O)NCCNC(=O)c1ccc(/C(N)=N/O)cc1.
What is the InChIKey of N-(2-acetamidoethyl)-4-[(Z)-N'-hydroxycarbamimidoyl]benzamide?
The InChIKey is BILPSKKRSRLELL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3/c1-8(17)14-6-7-15-12(18)10-4-2-9(3-5-10)11(13)16-19/h2-5,19H,6-7H2,1H3,(H2,13,16)(H,14,17)(H,15,18).
What are the key properties of N-(2-acetamidoethyl)-4-[(Z)-N'-hydroxycarbamimidoyl]benzamide?
N-(2-acetamidoethyl)-4-[(Z)-N'-hydroxycarbamimidoyl]benzamide has a molecular weight of 264.29 g/mol, XLogP of -0.35, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamidoethyl)-4-[(Z)-N'-hydroxycarbamimidoyl]benzamide is sourced from PubChem (CID 43553032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).