2-[4-[4-nitro-3-(1-phenylethylamino)phenyl]piperazin-1-yl]ethanol

C20H26N4O3 — CID 2906270

IUPAC2-[4-[4-nitro-3-(1-phenylethylamino)phenyl]piperazin-1-yl]ethanol
SMILESCC(Nc1cc(N2CCN(CCO)CC2)ccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C20H26N4O3/c1-16(17-5-3-2-4-6-17)21-19-15-18(7-8-20(19)24(26)27)23-11-9-22(10-12-23)13-14-25/h2-8,15-16,21,25H,9-14H2,1H3
InChIKeyKSWMMSXKVYUSPZ-UHFFFAOYSA-N
MW370.45 g/mol
LogP2.88
Rot. Bonds7

About 2-[4-[4-nitro-3-(1-phenylethylamino)phenyl]piperazin-1-yl]ethanol

2-[4-[4-nitro-3-(1-phenylethylamino)phenyl]piperazin-1-yl]ethanol (PubChem CID 2906270) has the molecular formula C20H26N4O3 and a molecular weight of 370.45 g/mol. Its IUPAC name is 2-[4-[4-nitro-3-(1-phenylethylamino)phenyl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[4-nitro-3-(1-phenylethylamino)phenyl]piperazin-1-yl]ethanol
PubChem CID2906270
Molecular FormulaC20H26N4O3
Molecular Weight370.45 g/mol
Exact Mass370.20
IUPAC Name2-[4-[4-nitro-3-(1-phenylethylamino)phenyl]piperazin-1-yl]ethanol
SMILESCC(Nc1cc(N2CCN(CCO)CC2)ccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C20H26N4O3/c1-16(17-5-3-2-4-6-17)21-19-15-18(7-8-20(19)24(26)27)23-11-9-22(10-12-23)13-14-25/h2-8,15-16,21,25H,9-14H2,1H3
InChIKeyKSWMMSXKVYUSPZ-UHFFFAOYSA-N
XLogP2.88
TPSA81.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

1-[4-[4-nitro-3-[[(1R)-1-phenylethyl]amino]phenyl]piperazin-1-yl]propan-1-one
CID 7124481
5-(4-ethylsulfonylpiperazin-1-yl)-2-nitro-N-[(1S)-1-phenylethyl]aniline
CID 7112134
5-morpholin-4-yl-2-nitro-N-[(1R)-1-phenylethyl]aniline
CID 7099647
5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitro-N-[(1S)-1-phenylethyl]aniline
CID 40871745
5-(4-benzylsulfonylpiperazin-1-yl)-2-nitro-N-(1-phenylethyl)aniline
CID 2906354
5-(1,4-diazepan-1-yl)-2-nitro-N-(1-phenylethyl)aniline
CID 58707294
(4-ethylphenyl)-[4-[4-nitro-3-[[(1S)-1-phenylethyl]amino]phenyl]piperazin-1-yl]methanone
CID 40994648
(4-ethylphenyl)-[4-[4-nitro-3-(1-phenylethylamino)phenyl]piperazin-1-yl]methanone
CID 2943108
[4-[4-nitro-3-[[(1S)-1-phenylethyl]amino]phenyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 41186685
(3-fluorophenyl)-[4-[4-nitro-3-[[(1S)-1-phenylethyl]amino]phenyl]piperazin-1-yl]methanone
CID 41140902
5-[4-(4-methylsulfanylphenyl)sulfonylpiperazin-1-yl]-2-nitro-N-[(1R)-1-phenylethyl]aniline
CID 40733521
(2-chloro-4,5-difluorophenyl)-[4-[4-nitro-3-(1-phenylethylamino)phenyl]piperazin-1-yl]methanone
CID 3285063

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-nitro-3-(1-phenylethylamino)phenyl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[4-nitro-3-(1-phenylethylamino)phenyl]piperazin-1-yl]ethanol (CID 2906270) is 2-[4-[4-nitro-3-(1-phenylethylamino)phenyl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[4-nitro-3-(1-phenylethylamino)phenyl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[4-nitro-3-(1-phenylethylamino)phenyl]piperazin-1-yl]ethanol is CC(Nc1cc(N2CCN(CCO)CC2)ccc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of 2-[4-[4-nitro-3-(1-phenylethylamino)phenyl]piperazin-1-yl]ethanol?
The InChIKey is KSWMMSXKVYUSPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3/c1-16(17-5-3-2-4-6-17)21-19-15-18(7-8-20(19)24(26)27)23-11-9-22(10-12-23)13-14-25/h2-8,15-16,21,25H,9-14H2,1H3.
What are the key properties of 2-[4-[4-nitro-3-(1-phenylethylamino)phenyl]piperazin-1-yl]ethanol?
2-[4-[4-nitro-3-(1-phenylethylamino)phenyl]piperazin-1-yl]ethanol has a molecular weight of 370.45 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-nitro-3-(1-phenylethylamino)phenyl]piperazin-1-yl]ethanol is sourced from PubChem (CID 2906270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).