N-[[6-(hydroxyamino)-6-oxohexyl]carbamoyl]-3-nitro-4-piperidin-1-ylbenzamide

C19H27N5O6 — CID 46890672

IUPACN-[[6-(hydroxyamino)-6-oxohexyl]carbamoyl]-3-nitro-4-piperidin-1-ylbenzamide
SMILESO=C(CCCCCNC(=O)NC(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)NO
InChIInChI=1S/C19H27N5O6/c25-17(22-28)7-3-1-4-10-20-19(27)21-18(26)14-8-9-15(16(13-14)24(29)30)23-11-5-2-6-12-23/h8-9,13,28H,1-7,10-12H2,(H,22,25)(H2,20,21,26,27)
InChIKeyGJKXLCSJSPBRCL-UHFFFAOYSA-N
MW421.45 g/mol
LogP2.09
Rot. Bonds9

About N-[[6-(hydroxyamino)-6-oxohexyl]carbamoyl]-3-nitro-4-piperidin-1-ylbenzamide

N-[[6-(hydroxyamino)-6-oxohexyl]carbamoyl]-3-nitro-4-piperidin-1-ylbenzamide (PubChem CID 46890672) has the molecular formula C19H27N5O6 and a molecular weight of 421.45 g/mol. Its IUPAC name is N-[[6-(hydroxyamino)-6-oxohexyl]carbamoyl]-3-nitro-4-piperidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[[6-(hydroxyamino)-6-oxohexyl]carbamoyl]-3-nitro-4-piperidin-1-ylbenzamide
PubChem CID46890672
Molecular FormulaC19H27N5O6
Molecular Weight421.45 g/mol
Exact Mass421.20
IUPAC NameN-[[6-(hydroxyamino)-6-oxohexyl]carbamoyl]-3-nitro-4-piperidin-1-ylbenzamide
SMILESO=C(CCCCCNC(=O)NC(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)NO
InChIInChI=1S/C19H27N5O6/c25-17(22-28)7-3-1-4-10-20-19(27)21-18(26)14-8-9-15(16(13-14)24(29)30)23-11-5-2-6-12-23/h8-9,13,28H,1-7,10-12H2,(H,22,25)(H2,20,21,26,27)
InChIKeyGJKXLCSJSPBRCL-UHFFFAOYSA-N
XLogP2.09
TPSA153.91 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 52.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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]-3-nitro-4-piperidin-1-ylbenzamide?
The IUPAC name of N-[[6-(hydroxyamino)-6-oxohexyl]carbamoyl]-3-nitro-4-piperidin-1-ylbenzamide (CID 46890672) is N-[[6-(hydroxyamino)-6-oxohexyl]carbamoyl]-3-nitro-4-piperidin-1-ylbenzamide.
What is the SMILES notation for N-[[6-(hydroxyamino)-6-oxohexyl]carbamoyl]-3-nitro-4-piperidin-1-ylbenzamide?
The canonical SMILES for N-[[6-(hydroxyamino)-6-oxohexyl]carbamoyl]-3-nitro-4-piperidin-1-ylbenzamide is O=C(CCCCCNC(=O)NC(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)NO.
What is the InChIKey of N-[[6-(hydroxyamino)-6-oxohexyl]carbamoyl]-3-nitro-4-piperidin-1-ylbenzamide?
The InChIKey is GJKXLCSJSPBRCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O6/c25-17(22-28)7-3-1-4-10-20-19(27)21-18(26)14-8-9-15(16(13-14)24(29)30)23-11-5-2-6-12-23/h8-9,13,28H,1-7,10-12H2,(H,22,25)(H2,20,21,26,27).
What are the key properties of N-[[6-(hydroxyamino)-6-oxohexyl]carbamoyl]-3-nitro-4-piperidin-1-ylbenzamide?
N-[[6-(hydroxyamino)-6-oxohexyl]carbamoyl]-3-nitro-4-piperidin-1-ylbenzamide has a molecular weight of 421.45 g/mol, XLogP of 2.09, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(hydroxyamino)-6-oxohexyl]carbamoyl]-3-nitro-4-piperidin-1-ylbenzamide is sourced from PubChem (CID 46890672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).