N-(furan-2-ylmethyl)-5-(4-methylpiperazin-4-ium-1-yl)-2-nitroaniline

C16H21N4O3+ — CID 7103965

IUPACN-(furan-2-ylmethyl)-5-(4-methylpiperazin-4-ium-1-yl)-2-nitroaniline
SMILESC[NH+]1CCN(c2ccc([N+](=O)[O-])c(NCc3ccco3)c2)CC1
InChIInChI=1S/C16H20N4O3/c1-18-6-8-19(9-7-18)13-4-5-16(20(21)22)15(11-13)17-12-14-3-2-10-23-14/h2-5,10-11,17H,6-9,12H2,1H3/p+1
InChIKeyGKGCLPKLLFABEQ-UHFFFAOYSA-O
MW317.37 g/mol
LogP1.13
Rot. Bonds5

About N-(furan-2-ylmethyl)-5-(4-methylpiperazin-4-ium-1-yl)-2-nitroaniline

N-(furan-2-ylmethyl)-5-(4-methylpiperazin-4-ium-1-yl)-2-nitroaniline (PubChem CID 7103965) has the molecular formula C16H21N4O3+ and a molecular weight of 317.37 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-5-(4-methylpiperazin-4-ium-1-yl)-2-nitroaniline.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-5-(4-methylpiperazin-4-ium-1-yl)-2-nitroaniline
PubChem CID7103965
Molecular FormulaC16H21N4O3+
Molecular Weight317.37 g/mol
Exact Mass317.16
IUPAC NameN-(furan-2-ylmethyl)-5-(4-methylpiperazin-4-ium-1-yl)-2-nitroaniline
SMILESC[NH+]1CCN(c2ccc([N+](=O)[O-])c(NCc3ccco3)c2)CC1
InChIInChI=1S/C16H20N4O3/c1-18-6-8-19(9-7-18)13-4-5-16(20(21)22)15(11-13)17-12-14-3-2-10-23-14/h2-5,10-11,17H,6-9,12H2,1H3/p+1
InChIKeyGKGCLPKLLFABEQ-UHFFFAOYSA-O
XLogP1.13
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-5-(4-methylpiperazin-4-ium-1-yl)-2-nitroaniline with MolForge

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

Launch Full Analysis

Related Compounds

2-[5-(4-methylpiperazin-4-ium-1-yl)-2-nitroanilino]ethanol chloride
CID 44658972
(3,4-dimethylphenyl)-[4-[3-(furan-2-ylmethylamino)-4-nitrophenyl]piperazin-1-yl]methanone
CID 17088027
(4-bromophenyl)-[4-[3-(furan-2-ylmethylamino)-4-nitrophenyl]piperazin-1-yl]methanone
CID 2901958
[4-[3-(furan-2-ylmethylamino)-4-nitrophenyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 2925419
N-[[4-[3-(furan-2-ylmethylamino)-4-nitrophenyl]piperazin-1-yl]methyl]pyridine-3-carboxamide
CID 17370149
N-[5-(4-methylpiperazin-4-ium-1-yl)-2-nitrophenyl]adamantan-2-amine
CID 7316821
N-[(E)-1-azoniabicyclo[2.2.2]octan-3-ylideneamino]-5-(4-methylpiperazin-4-ium-1-yl)-2-nitroaniline
CID 7319783
N-(2,2-dimethylpropyl)-5-morpholin-4-yl-2-nitroaniline
CID 2959576
4-fluoro-N-(furan-2-ylmethyl)-2-nitroaniline
CID 43218082
N-[(4-chlorophenyl)methyl]-5-morpholin-4-yl-2-nitroaniline
CID 2870795
N-benzyl-5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitroaniline
CID 2890205
2-[5-(4-methylpiperazin-4-ium-1-yl)-2-nitrophenyl]sulfanylethanol
CID 7122386

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-5-(4-methylpiperazin-4-ium-1-yl)-2-nitroaniline?
The IUPAC name of N-(furan-2-ylmethyl)-5-(4-methylpiperazin-4-ium-1-yl)-2-nitroaniline (CID 7103965) is N-(furan-2-ylmethyl)-5-(4-methylpiperazin-4-ium-1-yl)-2-nitroaniline.
What is the SMILES notation for N-(furan-2-ylmethyl)-5-(4-methylpiperazin-4-ium-1-yl)-2-nitroaniline?
The canonical SMILES for N-(furan-2-ylmethyl)-5-(4-methylpiperazin-4-ium-1-yl)-2-nitroaniline is C[NH+]1CCN(c2ccc([N+](=O)[O-])c(NCc3ccco3)c2)CC1.
What is the InChIKey of N-(furan-2-ylmethyl)-5-(4-methylpiperazin-4-ium-1-yl)-2-nitroaniline?
The InChIKey is GKGCLPKLLFABEQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H20N4O3/c1-18-6-8-19(9-7-18)13-4-5-16(20(21)22)15(11-13)17-12-14-3-2-10-23-14/h2-5,10-11,17H,6-9,12H2,1H3/p+1.
What are the key properties of N-(furan-2-ylmethyl)-5-(4-methylpiperazin-4-ium-1-yl)-2-nitroaniline?
N-(furan-2-ylmethyl)-5-(4-methylpiperazin-4-ium-1-yl)-2-nitroaniline has a molecular weight of 317.37 g/mol, XLogP of 1.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-5-(4-methylpiperazin-4-ium-1-yl)-2-nitroaniline is sourced from PubChem (CID 7103965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).