(Z)-3-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-enenitrile

C21H22N4O3 — CID 8691511

IUPAC(Z)-3-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-enenitrile
SMILESCCOc1ccccc1N1CCN(/C(=C\C#N)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C21H22N4O3/c1-2-28-21-9-4-3-8-20(21)24-14-12-23(13-15-24)19(10-11-22)17-6-5-7-18(16-17)25(26)27/h3-10,16H,2,12-15H2,1H3/b19-10-
InChIKeyBZHLBNISSDCKPN-GRSHGNNSSA-N
MW378.43 g/mol
LogP3.68
Rot. Bonds6

About (Z)-3-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-enenitrile

(Z)-3-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-enenitrile (PubChem CID 8691511) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is (Z)-3-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-enenitrile
PubChem CID8691511
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name(Z)-3-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-enenitrile
SMILESCCOc1ccccc1N1CCN(/C(=C\C#N)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C21H22N4O3/c1-2-28-21-9-4-3-8-20(21)24-14-12-23(13-15-24)19(10-11-22)17-6-5-7-18(16-17)25(26)27/h3-10,16H,2,12-15H2,1H3/b19-10-
InChIKeyBZHLBNISSDCKPN-GRSHGNNSSA-N
XLogP3.68
TPSA82.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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

(E)-3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-enenitrile
CID 98545238
2-[4-(2-ethoxyphenyl)piperazin-1-yl]-N-methyl-5-nitrobenzamide
CID 87020700
1-(2-ethoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazin-4-ium
CID 6983091
2-[4-(2-ethoxyphenyl)piperazin-1-yl]-N-(4-nitrophenyl)acetamide
CID 8703723
1-(2-ethoxyphenyl)-4-[(4-nitrophenyl)methyl]piperazine
CID 791208
[3-(3,4-dimethylphenyl)-1-(3-nitrophenyl)pyrazol-5-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
CID 3635138
[4-(2-ethoxyphenyl)piperazin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 7922217
N-(3-cyanophenyl)-4-(2-ethoxyphenyl)piperazine-1-carboxamide
CID 113113682
1-methyl-4-[2-[(3-nitrophenyl)methoxy]phenyl]piperazine
CID 67725452
[4-(2-ethoxyphenyl)piperazin-1-yl]-(3-fluorophenyl)methanone
CID 752975
4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]benzonitrile
CID 9415484
[4-(3-nitrophenyl)piperazin-1-yl]-(3,4,5-triethoxyphenyl)methanone
CID 55742539

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-enenitrile (CID 8691511) is (Z)-3-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-enenitrile is CCOc1ccccc1N1CCN(/C(=C\C#N)c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of (Z)-3-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-enenitrile?
The InChIKey is BZHLBNISSDCKPN-GRSHGNNSSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-2-28-21-9-4-3-8-20(21)24-14-12-23(13-15-24)19(10-11-22)17-6-5-7-18(16-17)25(26)27/h3-10,16H,2,12-15H2,1H3/b19-10-.
What are the key properties of (Z)-3-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-enenitrile?
(Z)-3-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-enenitrile has a molecular weight of 378.43 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 8691511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).