2-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]-5-nitrobenzonitrile

C20H22N4O3 — CID 133299660

IUPAC2-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]-5-nitrobenzonitrile
SMILESCOc1cccc(C(C)N2CCN(c3ccc([N+](=O)[O-])cc3C#N)CC2)c1
InChIInChI=1S/C20H22N4O3/c1-15(16-4-3-5-19(13-16)27-2)22-8-10-23(11-9-22)20-7-6-18(24(25)26)12-17(20)14-21/h3-7,12-13,15H,8-11H2,1-2H3
InChIKeyCRACVOIILUKFCY-UHFFFAOYSA-N
MW366.42 g/mol
LogP3.36
Rot. Bonds5

About 2-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]-5-nitrobenzonitrile

2-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]-5-nitrobenzonitrile (PubChem CID 133299660) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is 2-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]-5-nitrobenzonitrile
PubChem CID133299660
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Name2-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]-5-nitrobenzonitrile
SMILESCOc1cccc(C(C)N2CCN(c3ccc([N+](=O)[O-])cc3C#N)CC2)c1
InChIInChI=1S/C20H22N4O3/c1-15(16-4-3-5-19(13-16)27-2)22-8-10-23(11-9-22)20-7-6-18(24(25)26)12-17(20)14-21/h3-7,12-13,15H,8-11H2,1-2H3
InChIKeyCRACVOIILUKFCY-UHFFFAOYSA-N
XLogP3.36
TPSA82.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(1S)-1-(3-methoxyphenyl)ethyl]piperazin-1-yl]-5-nitropyrimidine
CID 97306567
2-[4-(3-methoxybenzoyl)piperazin-1-yl]-5-nitrobenzonitrile
CID 36724756
1-[1-(3-nitrophenyl)ethyl]azocane
CID 55409923
2-(4-methyl-1,4-diazepan-1-yl)-5-nitrobenzonitrile
CID 9311454
(3-methoxy-4-methylphenyl)-[4-[1-(3-nitrophenyl)ethyl]piperazin-1-yl]methanone
CID 47056683
2-(4-hydroxypiperidin-1-yl)-5-nitrobenzonitrile
CID 17221373
1-[4-(difluoromethylsulfonyl)phenyl]-4-[1-(3-methoxyphenyl)ethyl]piperazine
CID 133299610
2-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-5-nitrobenzonitrile
CID 24651458
5-nitro-2-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]benzonitrile
CID 56772561
2-(4-cyclopropylpiperazin-1-yl)-5-nitrobenzonitrile
CID 47453669
5-nitro-2-(4-propan-2-ylpiperazin-1-yl)aniline
CID 55080250
5-chloro-2-[4-(3-methoxyphenyl)piperazin-1-yl]benzonitrile
CID 133282150

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]-5-nitrobenzonitrile?
The IUPAC name of 2-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]-5-nitrobenzonitrile (CID 133299660) is 2-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]-5-nitrobenzonitrile.
What is the SMILES notation for 2-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]-5-nitrobenzonitrile?
The canonical SMILES for 2-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]-5-nitrobenzonitrile is COc1cccc(C(C)N2CCN(c3ccc([N+](=O)[O-])cc3C#N)CC2)c1.
What is the InChIKey of 2-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]-5-nitrobenzonitrile?
The InChIKey is CRACVOIILUKFCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-15(16-4-3-5-19(13-16)27-2)22-8-10-23(11-9-22)20-7-6-18(24(25)26)12-17(20)14-21/h3-7,12-13,15H,8-11H2,1-2H3.
What are the key properties of 2-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]-5-nitrobenzonitrile?
2-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]-5-nitrobenzonitrile has a molecular weight of 366.42 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]-5-nitrobenzonitrile is sourced from PubChem (CID 133299660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).