(E,E)-N-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-imine

C20H22N4O3 — CID 6878799

IUPAC(E,E)-N-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-imine
SMILESCOc1ccccc1N1CCN(/N=C/C=C/c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H22N4O3/c1-27-20-11-5-4-10-19(20)22-13-15-23(16-14-22)21-12-6-8-17-7-2-3-9-18(17)24(25)26/h2-12H,13-16H2,1H3/b8-6+,21-12+
InChIKeyHYPBSHMDVBZDKD-QCDJPJHBSA-N
MW366.42 g/mol
LogP3.42
Rot. Bonds6

About (E,E)-N-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-imine

(E,E)-N-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-imine (PubChem CID 6878799) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is (E,E)-N-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-imine.

Molecular Properties

Compound Name(E,E)-N-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-imine
PubChem CID6878799
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Name(E,E)-N-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-imine
SMILESCOc1ccccc1N1CCN(/N=C/C=C/c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H22N4O3/c1-27-20-11-5-4-10-19(20)22-13-15-23(16-14-22)21-12-6-8-17-7-2-3-9-18(17)24(25)26/h2-12H,13-16H2,1H3/b8-6+,21-12+
InChIKeyHYPBSHMDVBZDKD-QCDJPJHBSA-N
XLogP3.42
TPSA71.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_ene_A(5)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,E)-N-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-imine?
The IUPAC name of (E,E)-N-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-imine (CID 6878799) is (E,E)-N-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-imine.
What is the SMILES notation for (E,E)-N-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-imine?
The canonical SMILES for (E,E)-N-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-imine is COc1ccccc1N1CCN(/N=C/C=C/c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of (E,E)-N-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-imine?
The InChIKey is HYPBSHMDVBZDKD-QCDJPJHBSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-27-20-11-5-4-10-19(20)22-13-15-23(16-14-22)21-12-6-8-17-7-2-3-9-18(17)24(25)26/h2-12H,13-16H2,1H3/b8-6+,21-12+.
What are the key properties of (E,E)-N-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-imine?
(E,E)-N-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-imine has a molecular weight of 366.42 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E,E)-N-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-imine is sourced from PubChem (CID 6878799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).