N-(furan-2-ylmethyl)-2-nitro-5-piperazin-1-ylaniline

C15H18N4O3 — CID 2771419

IUPACN-(furan-2-ylmethyl)-2-nitro-5-piperazin-1-ylaniline
SMILESO=[N+]([O-])c1ccc(N2CCNCC2)cc1NCc1ccco1
InChIInChI=1S/C15H18N4O3/c20-19(21)15-4-3-12(18-7-5-16-6-8-18)10-14(15)17-11-13-2-1-9-22-13/h1-4,9-10,16-17H,5-8,11H2
InChIKeyKDQLWCWVKPPGQU-UHFFFAOYSA-N
MW302.33 g/mol
LogP2.21
Rot. Bonds5

About N-(furan-2-ylmethyl)-2-nitro-5-piperazin-1-ylaniline

N-(furan-2-ylmethyl)-2-nitro-5-piperazin-1-ylaniline (PubChem CID 2771419) has the molecular formula C15H18N4O3 and a molecular weight of 302.33 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-nitro-5-piperazin-1-ylaniline.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-2-nitro-5-piperazin-1-ylaniline
PubChem CID2771419
Molecular FormulaC15H18N4O3
Molecular Weight302.33 g/mol
Exact Mass302.14
IUPAC NameN-(furan-2-ylmethyl)-2-nitro-5-piperazin-1-ylaniline
SMILESO=[N+]([O-])c1ccc(N2CCNCC2)cc1NCc1ccco1
InChIInChI=1S/C15H18N4O3/c20-19(21)15-4-3-12(18-7-5-16-6-8-18)10-14(15)17-11-13-2-1-9-22-13/h1-4,9-10,16-17H,5-8,11H2
InChIKeyKDQLWCWVKPPGQU-UHFFFAOYSA-N
XLogP2.21
TPSA83.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(furan-2-ylmethyl)-2-nitro-5-piperazin-1-ylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-2-nitro-5-piperazin-1-ylaniline?
The IUPAC name of N-(furan-2-ylmethyl)-2-nitro-5-piperazin-1-ylaniline (CID 2771419) is N-(furan-2-ylmethyl)-2-nitro-5-piperazin-1-ylaniline.
What is the SMILES notation for N-(furan-2-ylmethyl)-2-nitro-5-piperazin-1-ylaniline?
The canonical SMILES for N-(furan-2-ylmethyl)-2-nitro-5-piperazin-1-ylaniline is O=[N+]([O-])c1ccc(N2CCNCC2)cc1NCc1ccco1.
What is the InChIKey of N-(furan-2-ylmethyl)-2-nitro-5-piperazin-1-ylaniline?
The InChIKey is KDQLWCWVKPPGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3/c20-19(21)15-4-3-12(18-7-5-16-6-8-18)10-14(15)17-11-13-2-1-9-22-13/h1-4,9-10,16-17H,5-8,11H2.
What are the key properties of N-(furan-2-ylmethyl)-2-nitro-5-piperazin-1-ylaniline?
N-(furan-2-ylmethyl)-2-nitro-5-piperazin-1-ylaniline has a molecular weight of 302.33 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-2-nitro-5-piperazin-1-ylaniline is sourced from PubChem (CID 2771419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).