4-(N'-hydroxycarbamimidoyl)-N-(6-oxopiperidin-3-yl)benzamide

C13H16N4O3 — CID 77004005

IUPAC4-(N'-hydroxycarbamimidoyl)-N-(6-oxopiperidin-3-yl)benzamide
SMILESNC(=NO)c1ccc(C(=O)NC2CCC(=O)NC2)cc1
InChIInChI=1S/C13H16N4O3/c14-12(17-20)8-1-3-9(4-2-8)13(19)16-10-5-6-11(18)15-7-10/h1-4,10,20H,5-7H2,(H2,14,17)(H,15,18)(H,16,19)
InChIKeyRSZGRFAEOQNINU-UHFFFAOYSA-N
MW276.30 g/mol
LogP-0.21
Rot. Bonds3

About 4-(N'-hydroxycarbamimidoyl)-N-(6-oxopiperidin-3-yl)benzamide

4-(N'-hydroxycarbamimidoyl)-N-(6-oxopiperidin-3-yl)benzamide (PubChem CID 77004005) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is 4-(N'-hydroxycarbamimidoyl)-N-(6-oxopiperidin-3-yl)benzamide.

Molecular Properties

Compound Name4-(N'-hydroxycarbamimidoyl)-N-(6-oxopiperidin-3-yl)benzamide
PubChem CID77004005
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Name4-(N'-hydroxycarbamimidoyl)-N-(6-oxopiperidin-3-yl)benzamide
SMILESNC(=NO)c1ccc(C(=O)NC2CCC(=O)NC2)cc1
InChIInChI=1S/C13H16N4O3/c14-12(17-20)8-1-3-9(4-2-8)13(19)16-10-5-6-11(18)15-7-10/h1-4,10,20H,5-7H2,(H2,14,17)(H,15,18)(H,16,19)
InChIKeyRSZGRFAEOQNINU-UHFFFAOYSA-N
XLogP-0.21
TPSA116.81 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 5-0.21
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'-hydroxy-4-[[(6-oxopiperidin-3-yl)amino]methyl]benzenecarboximidamide
CID 77027848
N-(6-oxopiperidin-3-yl)pyridine-4-carboxamide
CID 62492175
3-[(E)-N'-hydroxycarbamimidoyl]-N-(5-oxopyrrolidin-3-yl)benzamide
CID 106197351
4-nitro-N-(6-oxopiperidin-3-yl)benzamide
CID 60617057
3-amino-4-methyl-N-(6-oxopiperidin-3-yl)benzamide
CID 63662752
4-hydrazinyl-3-methyl-N-(6-oxopiperidin-3-yl)benzamide
CID 63662542
4-[(Z)-N'-hydroxycarbamimidoyl]-N-(oxan-4-yl)benzamide
CID 43610520
3-[(6-oxopiperidin-3-yl)carbamoyl]benzoic acid
CID 63662325
N-(6-oxopiperidin-3-yl)-2H-benzotriazole-5-carboxamide
CID 62489932
4-chloro-3-methyl-N-(6-oxopiperidin-3-yl)benzamide
CID 113256480
3-chloro-4-fluoro-N-(6-oxopiperidin-3-yl)benzamide
CID 81434409
3-amino-4-methoxy-N-(6-oxopiperidin-3-yl)benzamide
CID 55246056

Frequently Asked Questions

What is the IUPAC name of 4-(N'-hydroxycarbamimidoyl)-N-(6-oxopiperidin-3-yl)benzamide?
The IUPAC name of 4-(N'-hydroxycarbamimidoyl)-N-(6-oxopiperidin-3-yl)benzamide (CID 77004005) is 4-(N'-hydroxycarbamimidoyl)-N-(6-oxopiperidin-3-yl)benzamide.
What is the SMILES notation for 4-(N'-hydroxycarbamimidoyl)-N-(6-oxopiperidin-3-yl)benzamide?
The canonical SMILES for 4-(N'-hydroxycarbamimidoyl)-N-(6-oxopiperidin-3-yl)benzamide is NC(=NO)c1ccc(C(=O)NC2CCC(=O)NC2)cc1.
What is the InChIKey of 4-(N'-hydroxycarbamimidoyl)-N-(6-oxopiperidin-3-yl)benzamide?
The InChIKey is RSZGRFAEOQNINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c14-12(17-20)8-1-3-9(4-2-8)13(19)16-10-5-6-11(18)15-7-10/h1-4,10,20H,5-7H2,(H2,14,17)(H,15,18)(H,16,19).
What are the key properties of 4-(N'-hydroxycarbamimidoyl)-N-(6-oxopiperidin-3-yl)benzamide?
4-(N'-hydroxycarbamimidoyl)-N-(6-oxopiperidin-3-yl)benzamide has a molecular weight of 276.30 g/mol, XLogP of -0.21, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N'-hydroxycarbamimidoyl)-N-(6-oxopiperidin-3-yl)benzamide is sourced from PubChem (CID 77004005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).