N-benzyl-5-(4-butylpiperazin-1-yl)-2-nitroaniline

C21H28N4O2 — CID 11660675

IUPACN-benzyl-5-(4-butylpiperazin-1-yl)-2-nitroaniline
SMILESCCCCN1CCN(c2ccc([N+](=O)[O-])c(NCc3ccccc3)c2)CC1
InChIInChI=1S/C21H28N4O2/c1-2-3-11-23-12-14-24(15-13-23)19-9-10-21(25(26)27)20(16-19)22-17-18-7-5-4-6-8-18/h4-10,16,22H,2-3,11-15,17H2,1H3
InChIKeyWHNPCQMONQGNSL-UHFFFAOYSA-N
MW368.48 g/mol
LogP4.13
Rot. Bonds8

About N-benzyl-5-(4-butylpiperazin-1-yl)-2-nitroaniline

N-benzyl-5-(4-butylpiperazin-1-yl)-2-nitroaniline (PubChem CID 11660675) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is N-benzyl-5-(4-butylpiperazin-1-yl)-2-nitroaniline.

Molecular Properties

Compound NameN-benzyl-5-(4-butylpiperazin-1-yl)-2-nitroaniline
PubChem CID11660675
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC NameN-benzyl-5-(4-butylpiperazin-1-yl)-2-nitroaniline
SMILESCCCCN1CCN(c2ccc([N+](=O)[O-])c(NCc3ccccc3)c2)CC1
InChIInChI=1S/C21H28N4O2/c1-2-3-11-23-12-14-24(15-13-23)19-9-10-21(25(26)27)20(16-19)22-17-18-7-5-4-6-8-18/h4-10,16,22H,2-3,11-15,17H2,1H3
InChIKeyWHNPCQMONQGNSL-UHFFFAOYSA-N
XLogP4.13
TPSA61.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 54.13
H-Bond Donors ≤ 51
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'}

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Related Compounds

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
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
N-benzyl-5-[(3R)-3-methylpiperazin-4-ium-1-yl]-2-nitroaniline
CID 7069040
[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
[4-[3-(benzylamino)-4-nitrophenyl]piperazin-1-yl]-(4-ethoxy-3-nitrophenyl)methanone
CID 3492733
2-[4-[4-nitro-3-(1-phenylethylamino)phenyl]piperazin-1-yl]ethanol
CID 2906270
N-[(4-chlorophenyl)methyl]-5-morpholin-4-yl-2-nitroaniline
CID 2870795
N-[(4-chlorophenyl)methyl]-2-nitro-5-piperazin-1-ylaniline
CID 2870667
4-[[4-[3-(benzylamino)-4-nitrophenyl]piperazine-1-carbothioyl]amino]-2-chlorobenzoic acid
CID 177332693

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-(4-butylpiperazin-1-yl)-2-nitroaniline?
The IUPAC name of N-benzyl-5-(4-butylpiperazin-1-yl)-2-nitroaniline (CID 11660675) is N-benzyl-5-(4-butylpiperazin-1-yl)-2-nitroaniline.
What is the SMILES notation for N-benzyl-5-(4-butylpiperazin-1-yl)-2-nitroaniline?
The canonical SMILES for N-benzyl-5-(4-butylpiperazin-1-yl)-2-nitroaniline is CCCCN1CCN(c2ccc([N+](=O)[O-])c(NCc3ccccc3)c2)CC1.
What is the InChIKey of N-benzyl-5-(4-butylpiperazin-1-yl)-2-nitroaniline?
The InChIKey is WHNPCQMONQGNSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-2-3-11-23-12-14-24(15-13-23)19-9-10-21(25(26)27)20(16-19)22-17-18-7-5-4-6-8-18/h4-10,16,22H,2-3,11-15,17H2,1H3.
What are the key properties of N-benzyl-5-(4-butylpiperazin-1-yl)-2-nitroaniline?
N-benzyl-5-(4-butylpiperazin-1-yl)-2-nitroaniline has a molecular weight of 368.48 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-(4-butylpiperazin-1-yl)-2-nitroaniline is sourced from PubChem (CID 11660675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).