N-[2-(4-methyl-2-phenylpiperazin-1-yl)ethyl]-2,4-dinitroaniline

C19H23N5O4 — CID 42956517

IUPACN-[2-(4-methyl-2-phenylpiperazin-1-yl)ethyl]-2,4-dinitroaniline
SMILESCN1CCN(CCNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C(c2ccccc2)C1
InChIInChI=1S/C19H23N5O4/c1-21-11-12-22(19(14-21)15-5-3-2-4-6-15)10-9-20-17-8-7-16(23(25)26)13-18(17)24(27)28/h2-8,13,19-20H,9-12,14H2,1H3
InChIKeyFXBHHQGOGBADDW-UHFFFAOYSA-N
MW385.42 g/mol
LogP2.90
Rot. Bonds7

About N-[2-(4-methyl-2-phenylpiperazin-1-yl)ethyl]-2,4-dinitroaniline

N-[2-(4-methyl-2-phenylpiperazin-1-yl)ethyl]-2,4-dinitroaniline (PubChem CID 42956517) has the molecular formula C19H23N5O4 and a molecular weight of 385.42 g/mol. Its IUPAC name is N-[2-(4-methyl-2-phenylpiperazin-1-yl)ethyl]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[2-(4-methyl-2-phenylpiperazin-1-yl)ethyl]-2,4-dinitroaniline
PubChem CID42956517
Molecular FormulaC19H23N5O4
Molecular Weight385.42 g/mol
Exact Mass385.18
IUPAC NameN-[2-(4-methyl-2-phenylpiperazin-1-yl)ethyl]-2,4-dinitroaniline
SMILESCN1CCN(CCNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C(c2ccccc2)C1
InChIInChI=1S/C19H23N5O4/c1-21-11-12-22(19(14-21)15-5-3-2-4-6-15)10-9-20-17-8-7-16(23(25)26)13-18(17)24(27)28/h2-8,13,19-20H,9-12,14H2,1H3
InChIKeyFXBHHQGOGBADDW-UHFFFAOYSA-N
XLogP2.90
TPSA104.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 52.90
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

4-(methylamino)-N-[3-[(2S)-4-methyl-2-phenylpiperazin-1-yl]propyl]-3-nitrobenzamide
CID 37295705
2,4-dinitro-N-[2-(4-phenylpiperazin-1-yl)ethyl]aniline
CID 38794679
4-methyl-1-(2-methyl-5-nitrophenyl)sulfonyl-2-phenylpiperazine;hydrochloride
CID 46820921
N-[(1-methyl-3-phenylpiperidin-4-ylidene)amino]-2,4-dinitroaniline;hydrochloride
CID 74257084
methyl 3-[3-(4-methyl-2-phenylpiperazin-1-yl)propylcarbamoyl]-5-nitrobenzoate
CID 55620651
(2R)-N-(2-chloro-5-nitrophenyl)-4-methyl-2-phenylpiperazine-1-carbothioamide
CID 9284295
N-[(1-ethylpyrrolidin-3-yl)methyl]-2,4-dinitroaniline
CID 60911186
2-(2,4-dinitroanilino)ethylazanium
CID 7122512
3,3-dimethyl-1-(4-methyl-2-phenylpiperazin-1-yl)butan-2-one
CID 43229060
3-(4-methyl-2-phenylpiperazin-1-yl)propanal
CID 63039379
N-(2-methylsulfanylethyl)-2,4-dinitroaniline
CID 60632017
2-bromo-5-fluoro-4-[3-(4-methyl-2-phenylpiperazin-1-yl)propylamino]benzonitrile
CID 166381346

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methyl-2-phenylpiperazin-1-yl)ethyl]-2,4-dinitroaniline?
The IUPAC name of N-[2-(4-methyl-2-phenylpiperazin-1-yl)ethyl]-2,4-dinitroaniline (CID 42956517) is N-[2-(4-methyl-2-phenylpiperazin-1-yl)ethyl]-2,4-dinitroaniline.
What is the SMILES notation for N-[2-(4-methyl-2-phenylpiperazin-1-yl)ethyl]-2,4-dinitroaniline?
The canonical SMILES for N-[2-(4-methyl-2-phenylpiperazin-1-yl)ethyl]-2,4-dinitroaniline is CN1CCN(CCNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C(c2ccccc2)C1.
What is the InChIKey of N-[2-(4-methyl-2-phenylpiperazin-1-yl)ethyl]-2,4-dinitroaniline?
The InChIKey is FXBHHQGOGBADDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O4/c1-21-11-12-22(19(14-21)15-5-3-2-4-6-15)10-9-20-17-8-7-16(23(25)26)13-18(17)24(27)28/h2-8,13,19-20H,9-12,14H2,1H3.
What are the key properties of N-[2-(4-methyl-2-phenylpiperazin-1-yl)ethyl]-2,4-dinitroaniline?
N-[2-(4-methyl-2-phenylpiperazin-1-yl)ethyl]-2,4-dinitroaniline has a molecular weight of 385.42 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methyl-2-phenylpiperazin-1-yl)ethyl]-2,4-dinitroaniline is sourced from PubChem (CID 42956517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).