3-nitro-N-[3-[4-[3-[(3-nitrobenzoyl)amino]propyl]piperazin-1-yl]propyl]benzamide

C24H30N6O6 — CID 3628956

IUPAC3-nitro-N-[3-[4-[3-[(3-nitrobenzoyl)amino]propyl]piperazin-1-yl]propyl]benzamide
SMILESO=C(NCCCN1CCN(CCCNC(=O)c2cccc([N+](=O)[O-])c2)CC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H30N6O6/c31-23(19-5-1-7-21(17-19)29(33)34)25-9-3-11-27-13-15-28(16-14-27)12-4-10-26-24(32)20-6-2-8-22(18-20)30(35)36/h1-2,5-8,17-18H,3-4,9-16H2,(H,25,31)(H,26,32)
InChIKeySASZXTLWAOSRSM-UHFFFAOYSA-N
MW498.54 g/mol
LogP2.06
Rot. Bonds12

About 3-nitro-N-[3-[4-[3-[(3-nitrobenzoyl)amino]propyl]piperazin-1-yl]propyl]benzamide

3-nitro-N-[3-[4-[3-[(3-nitrobenzoyl)amino]propyl]piperazin-1-yl]propyl]benzamide (PubChem CID 3628956) has the molecular formula C24H30N6O6 and a molecular weight of 498.54 g/mol. Its IUPAC name is 3-nitro-N-[3-[4-[3-[(3-nitrobenzoyl)amino]propyl]piperazin-1-yl]propyl]benzamide.

Molecular Properties

Compound Name3-nitro-N-[3-[4-[3-[(3-nitrobenzoyl)amino]propyl]piperazin-1-yl]propyl]benzamide
PubChem CID3628956
Molecular FormulaC24H30N6O6
Molecular Weight498.54 g/mol
Exact Mass498.22
IUPAC Name3-nitro-N-[3-[4-[3-[(3-nitrobenzoyl)amino]propyl]piperazin-1-yl]propyl]benzamide
SMILESO=C(NCCCN1CCN(CCCNC(=O)c2cccc([N+](=O)[O-])c2)CC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H30N6O6/c31-23(19-5-1-7-21(17-19)29(33)34)25-9-3-11-27-13-15-28(16-14-27)12-4-10-26-24(32)20-6-2-8-22(18-20)30(35)36/h1-2,5-8,17-18H,3-4,9-16H2,(H,25,31)(H,26,32)
InChIKeySASZXTLWAOSRSM-UHFFFAOYSA-N
XLogP2.06
TPSA150.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.54
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 3-nitro-N-[3-[4-[3-[(3-nitrobenzoyl)amino]propyl]piperazin-1-yl]propyl]benzamide?
The IUPAC name of 3-nitro-N-[3-[4-[3-[(3-nitrobenzoyl)amino]propyl]piperazin-1-yl]propyl]benzamide (CID 3628956) is 3-nitro-N-[3-[4-[3-[(3-nitrobenzoyl)amino]propyl]piperazin-1-yl]propyl]benzamide.
What is the SMILES notation for 3-nitro-N-[3-[4-[3-[(3-nitrobenzoyl)amino]propyl]piperazin-1-yl]propyl]benzamide?
The canonical SMILES for 3-nitro-N-[3-[4-[3-[(3-nitrobenzoyl)amino]propyl]piperazin-1-yl]propyl]benzamide is O=C(NCCCN1CCN(CCCNC(=O)c2cccc([N+](=O)[O-])c2)CC1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-N-[3-[4-[3-[(3-nitrobenzoyl)amino]propyl]piperazin-1-yl]propyl]benzamide?
The InChIKey is SASZXTLWAOSRSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O6/c31-23(19-5-1-7-21(17-19)29(33)34)25-9-3-11-27-13-15-28(16-14-27)12-4-10-26-24(32)20-6-2-8-22(18-20)30(35)36/h1-2,5-8,17-18H,3-4,9-16H2,(H,25,31)(H,26,32).
What are the key properties of 3-nitro-N-[3-[4-[3-[(3-nitrobenzoyl)amino]propyl]piperazin-1-yl]propyl]benzamide?
3-nitro-N-[3-[4-[3-[(3-nitrobenzoyl)amino]propyl]piperazin-1-yl]propyl]benzamide has a molecular weight of 498.54 g/mol, XLogP of 2.06, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[3-[4-[3-[(3-nitrobenzoyl)amino]propyl]piperazin-1-yl]propyl]benzamide is sourced from PubChem (CID 3628956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).