N-benzyl-5-[(3R)-3-methylpiperazin-4-ium-1-yl]-2-nitroaniline

C18H23N4O2+ — CID 7069040

IUPACN-benzyl-5-[(3R)-3-methylpiperazin-4-ium-1-yl]-2-nitroaniline
SMILESC[C@@H]1CN(c2ccc([N+](=O)[O-])c(NCc3ccccc3)c2)CC[NH2+]1
InChIInChI=1S/C18H22N4O2/c1-14-13-21(10-9-19-14)16-7-8-18(22(23)24)17(11-16)20-12-15-5-3-2-4-6-15/h2-8,11,14,19-20H,9-10,12-13H2,1H3/p+1/t14-/m1/s1
InChIKeyHSPWJPJXXCYYMW-CQSZACIVSA-O
MW327.41 g/mol
LogP1.98
Rot. Bonds5

About N-benzyl-5-[(3R)-3-methylpiperazin-4-ium-1-yl]-2-nitroaniline

N-benzyl-5-[(3R)-3-methylpiperazin-4-ium-1-yl]-2-nitroaniline (PubChem CID 7069040) has the molecular formula C18H23N4O2+ and a molecular weight of 327.41 g/mol. Its IUPAC name is N-benzyl-5-[(3R)-3-methylpiperazin-4-ium-1-yl]-2-nitroaniline.

Molecular Properties

Compound NameN-benzyl-5-[(3R)-3-methylpiperazin-4-ium-1-yl]-2-nitroaniline
PubChem CID7069040
Molecular FormulaC18H23N4O2+
Molecular Weight327.41 g/mol
Exact Mass327.18
IUPAC NameN-benzyl-5-[(3R)-3-methylpiperazin-4-ium-1-yl]-2-nitroaniline
SMILESC[C@@H]1CN(c2ccc([N+](=O)[O-])c(NCc3ccccc3)c2)CC[NH2+]1
InChIInChI=1S/C18H22N4O2/c1-14-13-21(10-9-19-14)16-7-8-18(22(23)24)17(11-16)20-12-15-5-3-2-4-6-15/h2-8,11,14,19-20H,9-10,12-13H2,1H3/p+1/t14-/m1/s1
InChIKeyHSPWJPJXXCYYMW-CQSZACIVSA-O
XLogP1.98
TPSA75.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-5-(4-butylpiperazin-1-yl)-2-nitroaniline
CID 11660675
5-[4-(benzenesulfonyl)piperazin-1-yl]-N-benzyl-2-nitroaniline
CID 2904921
N-benzyl-5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitroaniline
CID 2890205
4-[5-[(3S)-3-methylpiperazin-4-ium-1-yl]-2-nitrophenyl]morpholine
CID 7279316
5-[(3S,5S)-3,5-dimethylpiperazin-4-ium-1-yl]-2-nitro-N-(2-phenoxyethyl)aniline
CID 7103878
1-[4-[3-(benzylamino)-4-nitrophenyl]piperazin-1-yl]-2-phenoxyethanone
CID 2924948
N-benzyl-5-[4-(4-methylsulfanylphenyl)sulfonylpiperazin-1-yl]-2-nitroaniline
CID 4921080
[4-[3-(benzylamino)-4-nitrophenyl]piperazin-1-yl]-(2-fluorophenyl)methanone
CID 2889329
[4-[3-(benzylamino)-4-nitrophenyl]piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 2902474
N-[(3-chlorophenyl)methyl]-2-nitro-5-piperazin-1-ylaniline;hydrochloride
CID 67147376
[4-[3-(benzylamino)-4-nitrophenyl]piperazin-1-yl]-(4-ethoxy-3-nitrophenyl)methanone
CID 3492733
N-[(4-chlorophenyl)methyl]-2-nitro-5-piperazin-1-ylaniline
CID 2870667

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-[(3R)-3-methylpiperazin-4-ium-1-yl]-2-nitroaniline?
The IUPAC name of N-benzyl-5-[(3R)-3-methylpiperazin-4-ium-1-yl]-2-nitroaniline (CID 7069040) is N-benzyl-5-[(3R)-3-methylpiperazin-4-ium-1-yl]-2-nitroaniline.
What is the SMILES notation for N-benzyl-5-[(3R)-3-methylpiperazin-4-ium-1-yl]-2-nitroaniline?
The canonical SMILES for N-benzyl-5-[(3R)-3-methylpiperazin-4-ium-1-yl]-2-nitroaniline is C[C@@H]1CN(c2ccc([N+](=O)[O-])c(NCc3ccccc3)c2)CC[NH2+]1.
What is the InChIKey of N-benzyl-5-[(3R)-3-methylpiperazin-4-ium-1-yl]-2-nitroaniline?
The InChIKey is HSPWJPJXXCYYMW-CQSZACIVSA-O. The full InChI is InChI=1S/C18H22N4O2/c1-14-13-21(10-9-19-14)16-7-8-18(22(23)24)17(11-16)20-12-15-5-3-2-4-6-15/h2-8,11,14,19-20H,9-10,12-13H2,1H3/p+1/t14-/m1/s1.
What are the key properties of N-benzyl-5-[(3R)-3-methylpiperazin-4-ium-1-yl]-2-nitroaniline?
N-benzyl-5-[(3R)-3-methylpiperazin-4-ium-1-yl]-2-nitroaniline has a molecular weight of 327.41 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-[(3R)-3-methylpiperazin-4-ium-1-yl]-2-nitroaniline is sourced from PubChem (CID 7069040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).