4-(N'-hydroxycarbamimidoyl)-N-[3-oxo-3-(propylamino)propyl]benzamide

C14H20N4O3 — CID 76927606

IUPAC4-(N'-hydroxycarbamimidoyl)-N-[3-oxo-3-(propylamino)propyl]benzamide
SMILESCCCNC(=O)CCNC(=O)c1ccc(C(N)=NO)cc1
InChIInChI=1S/C14H20N4O3/c1-2-8-16-12(19)7-9-17-14(20)11-5-3-10(4-6-11)13(15)18-21/h3-6,21H,2,7-9H2,1H3,(H2,15,18)(H,16,19)(H,17,20)
InChIKeyGHYRNMKQRQYXBJ-UHFFFAOYSA-N
MW292.34 g/mol
LogP0.43
Rot. Bonds7

About 4-(N'-hydroxycarbamimidoyl)-N-[3-oxo-3-(propylamino)propyl]benzamide

4-(N'-hydroxycarbamimidoyl)-N-[3-oxo-3-(propylamino)propyl]benzamide (PubChem CID 76927606) has the molecular formula C14H20N4O3 and a molecular weight of 292.34 g/mol. Its IUPAC name is 4-(N'-hydroxycarbamimidoyl)-N-[3-oxo-3-(propylamino)propyl]benzamide.

Molecular Properties

Compound Name4-(N'-hydroxycarbamimidoyl)-N-[3-oxo-3-(propylamino)propyl]benzamide
PubChem CID76927606
Molecular FormulaC14H20N4O3
Molecular Weight292.34 g/mol
Exact Mass292.15
IUPAC Name4-(N'-hydroxycarbamimidoyl)-N-[3-oxo-3-(propylamino)propyl]benzamide
SMILESCCCNC(=O)CCNC(=O)c1ccc(C(N)=NO)cc1
InChIInChI=1S/C14H20N4O3/c1-2-8-16-12(19)7-9-17-14(20)11-5-3-10(4-6-11)13(15)18-21/h3-6,21H,2,7-9H2,1H3,(H2,15,18)(H,16,19)(H,17,20)
InChIKeyGHYRNMKQRQYXBJ-UHFFFAOYSA-N
XLogP0.43
TPSA116.81 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 50.43
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

N-(2-acetamidoethyl)-4-[(Z)-N'-hydroxycarbamimidoyl]benzamide
CID 43553032
N-(5-amino-5-oxopentyl)-4-[(Z)-N'-hydroxycarbamimidoyl]benzamide
CID 106240158
3-[[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-N-propylpropanamide
CID 102667236
N-[2-[ethyl(methyl)amino]ethyl]-4-(N'-hydroxycarbamimidoyl)benzamide
CID 76947328
4-(N'-hydroxycarbamimidoyl)-N-(3-methylsulfonylpropyl)benzamide
CID 76930247
N-[4-oxo-4-(propylamino)butyl]benzamide
CID 78795088
2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(2-methoxyethyl)acetamide
CID 77001315
N-[3-oxo-3-(pentylamino)propyl]benzamide
CID 17154443
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
2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-N-[2-(methylsulfamoyl)ethyl]acetamide
CID 106341715
4-[(Z)-N'-hydroxycarbamimidoyl]-N-pentan-3-ylbenzamide
CID 43332996

Frequently Asked Questions

What is the IUPAC name of 4-(N'-hydroxycarbamimidoyl)-N-[3-oxo-3-(propylamino)propyl]benzamide?
The IUPAC name of 4-(N'-hydroxycarbamimidoyl)-N-[3-oxo-3-(propylamino)propyl]benzamide (CID 76927606) is 4-(N'-hydroxycarbamimidoyl)-N-[3-oxo-3-(propylamino)propyl]benzamide.
What is the SMILES notation for 4-(N'-hydroxycarbamimidoyl)-N-[3-oxo-3-(propylamino)propyl]benzamide?
The canonical SMILES for 4-(N'-hydroxycarbamimidoyl)-N-[3-oxo-3-(propylamino)propyl]benzamide is CCCNC(=O)CCNC(=O)c1ccc(C(N)=NO)cc1.
What is the InChIKey of 4-(N'-hydroxycarbamimidoyl)-N-[3-oxo-3-(propylamino)propyl]benzamide?
The InChIKey is GHYRNMKQRQYXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O3/c1-2-8-16-12(19)7-9-17-14(20)11-5-3-10(4-6-11)13(15)18-21/h3-6,21H,2,7-9H2,1H3,(H2,15,18)(H,16,19)(H,17,20).
What are the key properties of 4-(N'-hydroxycarbamimidoyl)-N-[3-oxo-3-(propylamino)propyl]benzamide?
4-(N'-hydroxycarbamimidoyl)-N-[3-oxo-3-(propylamino)propyl]benzamide has a molecular weight of 292.34 g/mol, XLogP of 0.43, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N'-hydroxycarbamimidoyl)-N-[3-oxo-3-(propylamino)propyl]benzamide is sourced from PubChem (CID 76927606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).