N-[[6-(hydroxyamino)-6-oxohexyl]carbamoyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide

C19H28N6O6 — CID 46890006

IUPACN-[[6-(hydroxyamino)-6-oxohexyl]carbamoyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide
SMILESCN1CCN(c2ccc(C(=O)NC(=O)NCCCCCC(=O)NO)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H28N6O6/c1-23-9-11-24(12-10-23)15-7-6-14(13-16(15)25(30)31)18(27)21-19(28)20-8-4-2-3-5-17(26)22-29/h6-7,13,29H,2-5,8-12H2,1H3,(H,22,26)(H2,20,21,27,28)
InChIKeyKWMBXUBLZNWNEQ-UHFFFAOYSA-N
MW436.47 g/mol
LogP0.85
Rot. Bonds9

About N-[[6-(hydroxyamino)-6-oxohexyl]carbamoyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide

N-[[6-(hydroxyamino)-6-oxohexyl]carbamoyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide (PubChem CID 46890006) has the molecular formula C19H28N6O6 and a molecular weight of 436.47 g/mol. Its IUPAC name is N-[[6-(hydroxyamino)-6-oxohexyl]carbamoyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-[[6-(hydroxyamino)-6-oxohexyl]carbamoyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide
PubChem CID46890006
Molecular FormulaC19H28N6O6
Molecular Weight436.47 g/mol
Exact Mass436.21
IUPAC NameN-[[6-(hydroxyamino)-6-oxohexyl]carbamoyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide
SMILESCN1CCN(c2ccc(C(=O)NC(=O)NCCCCCC(=O)NO)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H28N6O6/c1-23-9-11-24(12-10-23)15-7-6-14(13-16(15)25(30)31)18(27)21-19(28)20-8-4-2-3-5-17(26)22-29/h6-7,13,29H,2-5,8-12H2,1H3,(H,22,26)(H2,20,21,27,28)
InChIKeyKWMBXUBLZNWNEQ-UHFFFAOYSA-N
XLogP0.85
TPSA157.15 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 50.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[6-(hydroxyamino)-6-oxohexyl]carbamoyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide?
The IUPAC name of N-[[6-(hydroxyamino)-6-oxohexyl]carbamoyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide (CID 46890006) is N-[[6-(hydroxyamino)-6-oxohexyl]carbamoyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide.
What is the SMILES notation for N-[[6-(hydroxyamino)-6-oxohexyl]carbamoyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide?
The canonical SMILES for N-[[6-(hydroxyamino)-6-oxohexyl]carbamoyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide is CN1CCN(c2ccc(C(=O)NC(=O)NCCCCCC(=O)NO)cc2[N+](=O)[O-])CC1.
What is the InChIKey of N-[[6-(hydroxyamino)-6-oxohexyl]carbamoyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide?
The InChIKey is KWMBXUBLZNWNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O6/c1-23-9-11-24(12-10-23)15-7-6-14(13-16(15)25(30)31)18(27)21-19(28)20-8-4-2-3-5-17(26)22-29/h6-7,13,29H,2-5,8-12H2,1H3,(H,22,26)(H2,20,21,27,28).
What are the key properties of N-[[6-(hydroxyamino)-6-oxohexyl]carbamoyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide?
N-[[6-(hydroxyamino)-6-oxohexyl]carbamoyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide has a molecular weight of 436.47 g/mol, XLogP of 0.85, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(hydroxyamino)-6-oxohexyl]carbamoyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide is sourced from PubChem (CID 46890006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).