4-[2-[4-(3-methylphenyl)piperazin-1-yl]ethylamino]-3-nitrobenzonitrile

C20H23N5O2 — CID 38795153

IUPAC4-[2-[4-(3-methylphenyl)piperazin-1-yl]ethylamino]-3-nitrobenzonitrile
SMILESCc1cccc(N2CCN(CCNc3ccc(C#N)cc3[N+](=O)[O-])CC2)c1
InChIInChI=1S/C20H23N5O2/c1-16-3-2-4-18(13-16)24-11-9-23(10-12-24)8-7-22-19-6-5-17(15-21)14-20(19)25(26)27/h2-6,13-14,22H,7-12H2,1H3
InChIKeyRYLBQYSGXWSEEL-UHFFFAOYSA-N
MW365.44 g/mol
LogP3.01
Rot. Bonds6

About 4-[2-[4-(3-methylphenyl)piperazin-1-yl]ethylamino]-3-nitrobenzonitrile

4-[2-[4-(3-methylphenyl)piperazin-1-yl]ethylamino]-3-nitrobenzonitrile (PubChem CID 38795153) has the molecular formula C20H23N5O2 and a molecular weight of 365.44 g/mol. Its IUPAC name is 4-[2-[4-(3-methylphenyl)piperazin-1-yl]ethylamino]-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-[2-[4-(3-methylphenyl)piperazin-1-yl]ethylamino]-3-nitrobenzonitrile
PubChem CID38795153
Molecular FormulaC20H23N5O2
Molecular Weight365.44 g/mol
Exact Mass365.19
IUPAC Name4-[2-[4-(3-methylphenyl)piperazin-1-yl]ethylamino]-3-nitrobenzonitrile
SMILESCc1cccc(N2CCN(CCNc3ccc(C#N)cc3[N+](=O)[O-])CC2)c1
InChIInChI=1S/C20H23N5O2/c1-16-3-2-4-18(13-16)24-11-9-23(10-12-24)8-7-22-19-6-5-17(15-21)14-20(19)25(26)27/h2-6,13-14,22H,7-12H2,1H3
InChIKeyRYLBQYSGXWSEEL-UHFFFAOYSA-N
XLogP3.01
TPSA85.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 53.01
H-Bond Donors ≤ 51
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

N,N-diethyl-4-[2-[4-(3-methylphenyl)piperazin-1-yl]ethylamino]-3-nitrobenzenesulfonamide
CID 38795057
2,4-dinitro-N-[2-(4-phenylpiperazin-1-yl)ethyl]aniline
CID 38794679
N-[2-(4-ethylpiperazin-1-yl)ethyl]-4-methyl-2-nitroaniline
CID 133389194
4-[3-(3-methylphenoxy)propylamino]-3-nitrobenzonitrile
CID 16960803
2-methyl-N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]-3-nitrobenzamide
CID 43067029
4-(2-hydroxyethylamino)-3-nitrobenzonitrile
CID 15001944
4-methyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-3-nitrobenzenesulfonamide
CID 34267008
4-(3-methylsulfinylpropylamino)-3-nitrobenzonitrile
CID 115620462
2-(4-cyano-2-ethoxyphenoxy)-N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]acetamide
CID 30885469
3-nitro-4-(pent-3-ynylamino)benzonitrile
CID 115978097
4-[2-(2,4-dimethylphenoxy)ethylamino]-3-nitrobenzonitrile
CID 34043609
2-fluoro-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-4-nitroaniline
CID 55680864

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(3-methylphenyl)piperazin-1-yl]ethylamino]-3-nitrobenzonitrile?
The IUPAC name of 4-[2-[4-(3-methylphenyl)piperazin-1-yl]ethylamino]-3-nitrobenzonitrile (CID 38795153) is 4-[2-[4-(3-methylphenyl)piperazin-1-yl]ethylamino]-3-nitrobenzonitrile.
What is the SMILES notation for 4-[2-[4-(3-methylphenyl)piperazin-1-yl]ethylamino]-3-nitrobenzonitrile?
The canonical SMILES for 4-[2-[4-(3-methylphenyl)piperazin-1-yl]ethylamino]-3-nitrobenzonitrile is Cc1cccc(N2CCN(CCNc3ccc(C#N)cc3[N+](=O)[O-])CC2)c1.
What is the InChIKey of 4-[2-[4-(3-methylphenyl)piperazin-1-yl]ethylamino]-3-nitrobenzonitrile?
The InChIKey is RYLBQYSGXWSEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2/c1-16-3-2-4-18(13-16)24-11-9-23(10-12-24)8-7-22-19-6-5-17(15-21)14-20(19)25(26)27/h2-6,13-14,22H,7-12H2,1H3.
What are the key properties of 4-[2-[4-(3-methylphenyl)piperazin-1-yl]ethylamino]-3-nitrobenzonitrile?
4-[2-[4-(3-methylphenyl)piperazin-1-yl]ethylamino]-3-nitrobenzonitrile has a molecular weight of 365.44 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(3-methylphenyl)piperazin-1-yl]ethylamino]-3-nitrobenzonitrile is sourced from PubChem (CID 38795153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).