N-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]-4-nitroaniline

C19H24N4O2 — CID 133453604

IUPACN-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]-4-nitroaniline
SMILESCN1CCN(CC(Nc2ccc([N+](=O)[O-])cc2)c2ccccc2)CC1
InChIInChI=1S/C19H24N4O2/c1-21-11-13-22(14-12-21)15-19(16-5-3-2-4-6-16)20-17-7-9-18(10-8-17)23(24)25/h2-10,19-20H,11-15H2,1H3
InChIKeyYTEBZKYVFABIBD-UHFFFAOYSA-N
MW340.43 g/mol
LogP3.00
Rot. Bonds6

About N-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]-4-nitroaniline

N-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]-4-nitroaniline (PubChem CID 133453604) has the molecular formula C19H24N4O2 and a molecular weight of 340.43 g/mol. Its IUPAC name is N-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]-4-nitroaniline.

Molecular Properties

Compound NameN-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]-4-nitroaniline
PubChem CID133453604
Molecular FormulaC19H24N4O2
Molecular Weight340.43 g/mol
Exact Mass340.19
IUPAC NameN-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]-4-nitroaniline
SMILESCN1CCN(CC(Nc2ccc([N+](=O)[O-])cc2)c2ccccc2)CC1
InChIInChI=1S/C19H24N4O2/c1-21-11-13-22(14-12-21)15-19(16-5-3-2-4-6-16)20-17-7-9-18(10-8-17)23(24)25/h2-10,19-20H,11-15H2,1H3
InChIKeyYTEBZKYVFABIBD-UHFFFAOYSA-N
XLogP3.00
TPSA61.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 53.00
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

N-(2-chloro-1-phenylethyl)-4-nitroaniline
CID 139605440
4-(4-nitroanilino)-4-phenylbutan-2-one
CID 14644789
[2-(4-nitroanilino)-2-phenylethyl]phosphonic acid
CID 141410498
(4R)-4-(4-nitroanilino)-4-phenylbutan-1-ol
CID 95775382
1-(2,2-diphenylethyl)-4-(4-nitrophenyl)piperazine
CID 2845900
1-(4-chlorophenyl)-3-(4-nitroanilino)-3-phenylpropan-1-ol
CID 24865344
1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(4-nitrophenyl)urea
CID 60568087
1-(4-methoxyphenyl)-3-(4-nitroanilino)-3-phenylpropan-1-ol
CID 132591699
N-[2-(3-methylimidazolidin-1-yl)ethyl]-4-nitroaniline
CID 59919167
N-[(1R)-2-(4-methylpiperazin-1-yl)-1-phenylethyl]pyrrolidine-1-carboxamide
CID 95267786
4-[[1-(4-nitrophenyl)-3-oxo-3-phenylpropyl]amino]benzoic acid
CID 46209615
N-[(4-chlorophenyl)-phenylmethyl]-4-nitroaniline
CID 12000204

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]-4-nitroaniline?
The IUPAC name of N-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]-4-nitroaniline (CID 133453604) is N-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]-4-nitroaniline.
What is the SMILES notation for N-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]-4-nitroaniline?
The canonical SMILES for N-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]-4-nitroaniline is CN1CCN(CC(Nc2ccc([N+](=O)[O-])cc2)c2ccccc2)CC1.
What is the InChIKey of N-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]-4-nitroaniline?
The InChIKey is YTEBZKYVFABIBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2/c1-21-11-13-22(14-12-21)15-19(16-5-3-2-4-6-16)20-17-7-9-18(10-8-17)23(24)25/h2-10,19-20H,11-15H2,1H3.
What are the key properties of N-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]-4-nitroaniline?
N-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]-4-nitroaniline has a molecular weight of 340.43 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]-4-nitroaniline is sourced from PubChem (CID 133453604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).