2,4-dinitro-N-[2-(4-phenylpiperazin-1-yl)ethyl]aniline

C18H21N5O4 — CID 38794679

IUPAC2,4-dinitro-N-[2-(4-phenylpiperazin-1-yl)ethyl]aniline
SMILESO=[N+]([O-])c1ccc(NCCN2CCN(c3ccccc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H21N5O4/c24-22(25)16-6-7-17(18(14-16)23(26)27)19-8-9-20-10-12-21(13-11-20)15-4-2-1-3-5-15/h1-7,14,19H,8-13H2
InChIKeyZJEOSBMNMHTBCP-UHFFFAOYSA-N
MW371.40 g/mol
LogP2.74
Rot. Bonds7

About 2,4-dinitro-N-[2-(4-phenylpiperazin-1-yl)ethyl]aniline

2,4-dinitro-N-[2-(4-phenylpiperazin-1-yl)ethyl]aniline (PubChem CID 38794679) has the molecular formula C18H21N5O4 and a molecular weight of 371.40 g/mol. Its IUPAC name is 2,4-dinitro-N-[2-(4-phenylpiperazin-1-yl)ethyl]aniline.

Molecular Properties

Compound Name2,4-dinitro-N-[2-(4-phenylpiperazin-1-yl)ethyl]aniline
PubChem CID38794679
Molecular FormulaC18H21N5O4
Molecular Weight371.40 g/mol
Exact Mass371.16
IUPAC Name2,4-dinitro-N-[2-(4-phenylpiperazin-1-yl)ethyl]aniline
SMILESO=[N+]([O-])c1ccc(NCCN2CCN(c3ccccc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H21N5O4/c24-22(25)16-6-7-17(18(14-16)23(26)27)19-8-9-20-10-12-21(13-11-20)15-4-2-1-3-5-15/h1-7,14,19H,8-13H2
InChIKeyZJEOSBMNMHTBCP-UHFFFAOYSA-N
XLogP2.74
TPSA104.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

6-nitro-N-[2-(4-phenylpiperazin-1-yl)ethyl]quinolin-2-amine
CID 11619309
4-[2-[4-(3-methylphenyl)piperazin-1-yl]ethylamino]-3-nitrobenzonitrile
CID 38795153
N,N-diethyl-4-[2-[4-(3-methylphenyl)piperazin-1-yl]ethylamino]-3-nitrobenzenesulfonamide
CID 38795057
4-bromo-2-nitro-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]aniline
CID 55831081
N-[2-(4-methyl-2-phenylpiperazin-1-yl)ethyl]-2,4-dinitroaniline
CID 42956517
2-nitro-N-(2-pyrrolidin-1-ylethyl)aniline
CID 60658869
4-[2-(4-methylpiperazin-1-yl)ethylamino]-3-nitrobenzaldehyde
CID 115279399
N-[2-(4-ethylpiperazin-1-yl)ethyl]-4-methyl-2-nitroaniline
CID 133389194
2-(2,4-dinitroanilino)ethylazanium
CID 7122512
2-(difluoromethyl)-4-nitro-N-(2-piperidin-1-ylethyl)aniline
CID 63735964
1-[(3-nitrophenyl)methyl]-4-phenylpiperazine
CID 765516
5-nitro-2-(2-thiomorpholin-4-ylethylamino)benzoic acid
CID 106325848

Frequently Asked Questions

What is the IUPAC name of 2,4-dinitro-N-[2-(4-phenylpiperazin-1-yl)ethyl]aniline?
The IUPAC name of 2,4-dinitro-N-[2-(4-phenylpiperazin-1-yl)ethyl]aniline (CID 38794679) is 2,4-dinitro-N-[2-(4-phenylpiperazin-1-yl)ethyl]aniline.
What is the SMILES notation for 2,4-dinitro-N-[2-(4-phenylpiperazin-1-yl)ethyl]aniline?
The canonical SMILES for 2,4-dinitro-N-[2-(4-phenylpiperazin-1-yl)ethyl]aniline is O=[N+]([O-])c1ccc(NCCN2CCN(c3ccccc3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 2,4-dinitro-N-[2-(4-phenylpiperazin-1-yl)ethyl]aniline?
The InChIKey is ZJEOSBMNMHTBCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O4/c24-22(25)16-6-7-17(18(14-16)23(26)27)19-8-9-20-10-12-21(13-11-20)15-4-2-1-3-5-15/h1-7,14,19H,8-13H2.
What are the key properties of 2,4-dinitro-N-[2-(4-phenylpiperazin-1-yl)ethyl]aniline?
2,4-dinitro-N-[2-(4-phenylpiperazin-1-yl)ethyl]aniline has a molecular weight of 371.40 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dinitro-N-[2-(4-phenylpiperazin-1-yl)ethyl]aniline is sourced from PubChem (CID 38794679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).