1-[4-nitro-3-[4-(2-nitrophenyl)piperazin-1-yl]phenyl]ethane-1,2-diamine

C18H22N6O4 — CID 21254847

IUPAC1-[4-nitro-3-[4-(2-nitrophenyl)piperazin-1-yl]phenyl]ethane-1,2-diamine
SMILESNCC(N)c1ccc([N+](=O)[O-])c(N2CCN(c3ccccc3[N+](=O)[O-])CC2)c1
InChIInChI=1S/C18H22N6O4/c19-12-14(20)13-5-6-17(24(27)28)18(11-13)22-9-7-21(8-10-22)15-3-1-2-4-16(15)23(25)26/h1-6,11,14H,7-10,12,19-20H2
InChIKeyJDMLAEHPXZCDPA-UHFFFAOYSA-N
MW386.41 g/mol
LogP1.79
Rot. Bonds6

About 1-[4-nitro-3-[4-(2-nitrophenyl)piperazin-1-yl]phenyl]ethane-1,2-diamine

1-[4-nitro-3-[4-(2-nitrophenyl)piperazin-1-yl]phenyl]ethane-1,2-diamine (PubChem CID 21254847) has the molecular formula C18H22N6O4 and a molecular weight of 386.41 g/mol. Its IUPAC name is 1-[4-nitro-3-[4-(2-nitrophenyl)piperazin-1-yl]phenyl]ethane-1,2-diamine.

Molecular Properties

Compound Name1-[4-nitro-3-[4-(2-nitrophenyl)piperazin-1-yl]phenyl]ethane-1,2-diamine
PubChem CID21254847
Molecular FormulaC18H22N6O4
Molecular Weight386.41 g/mol
Exact Mass386.17
IUPAC Name1-[4-nitro-3-[4-(2-nitrophenyl)piperazin-1-yl]phenyl]ethane-1,2-diamine
SMILESNCC(N)c1ccc([N+](=O)[O-])c(N2CCN(c3ccccc3[N+](=O)[O-])CC2)c1
InChIInChI=1S/C18H22N6O4/c19-12-14(20)13-5-6-17(24(27)28)18(11-13)22-9-7-21(8-10-22)15-3-1-2-4-16(15)23(25)26/h1-6,11,14H,7-10,12,19-20H2
InChIKeyJDMLAEHPXZCDPA-UHFFFAOYSA-N
XLogP1.79
TPSA144.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

(2R)-2-amino-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one
CID 78973438
2-amino-2-(4-methylphenyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone;hydrochloride
CID 120666638
1-benzyl-4-(2-nitrophenyl)piperazine
CID 518171
(2S)-2-[4-(2-nitrophenyl)piperazin-1-yl]propanoic acid
CID 94397062
ethane;1-(2-nitrophenyl)piperidine
CID 177332919
(1R)-1-(4-chloro-3-nitrophenyl)ethane-1,2-diamine;hydrochloride
CID 171225892
2-[4-(2-nitrophenyl)piperazin-1-yl]ethanol;hydrochloride
CID 17384295
2-[4-(2-nitrophenyl)piperazin-1-yl]acetonitrile
CID 16656297
2-amino-3-methoxy-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 120983662
(2R)-2-amino-2-(3-nitro-4-piperidin-1-ylphenyl)ethanol
CID 66515936
4-(2-nitro-5-propan-2-ylphenyl)morpholine
CID 155136667
3-amino-3-(3-nitro-4-pyrrolidin-1-ylphenyl)propan-1-ol
CID 170874629

Frequently Asked Questions

What is the IUPAC name of 1-[4-nitro-3-[4-(2-nitrophenyl)piperazin-1-yl]phenyl]ethane-1,2-diamine?
The IUPAC name of 1-[4-nitro-3-[4-(2-nitrophenyl)piperazin-1-yl]phenyl]ethane-1,2-diamine (CID 21254847) is 1-[4-nitro-3-[4-(2-nitrophenyl)piperazin-1-yl]phenyl]ethane-1,2-diamine.
What is the SMILES notation for 1-[4-nitro-3-[4-(2-nitrophenyl)piperazin-1-yl]phenyl]ethane-1,2-diamine?
The canonical SMILES for 1-[4-nitro-3-[4-(2-nitrophenyl)piperazin-1-yl]phenyl]ethane-1,2-diamine is NCC(N)c1ccc([N+](=O)[O-])c(N2CCN(c3ccccc3[N+](=O)[O-])CC2)c1.
What is the InChIKey of 1-[4-nitro-3-[4-(2-nitrophenyl)piperazin-1-yl]phenyl]ethane-1,2-diamine?
The InChIKey is JDMLAEHPXZCDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O4/c19-12-14(20)13-5-6-17(24(27)28)18(11-13)22-9-7-21(8-10-22)15-3-1-2-4-16(15)23(25)26/h1-6,11,14H,7-10,12,19-20H2.
What are the key properties of 1-[4-nitro-3-[4-(2-nitrophenyl)piperazin-1-yl]phenyl]ethane-1,2-diamine?
1-[4-nitro-3-[4-(2-nitrophenyl)piperazin-1-yl]phenyl]ethane-1,2-diamine has a molecular weight of 386.41 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-nitro-3-[4-(2-nitrophenyl)piperazin-1-yl]phenyl]ethane-1,2-diamine is sourced from PubChem (CID 21254847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).