(E)-3-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile

C19H23N5O4 — CID 126015085

IUPAC(E)-3-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile
SMILESCN1CCN(c2ccc([N+](=O)[O-])cc2/C=C(\C#N)C(=O)N2CCOCC2)CC1
InChIInChI=1S/C19H23N5O4/c1-21-4-6-22(7-5-21)18-3-2-17(24(26)27)13-15(18)12-16(14-20)19(25)23-8-10-28-11-9-23/h2-3,12-13H,4-11H2,1H3/b16-12+
InChIKeyXCYIPGPHCBVPBR-FOWTUZBSSA-N
MW385.42 g/mol
LogP1.11
Rot. Bonds4

About (E)-3-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile

(E)-3-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile (PubChem CID 126015085) has the molecular formula C19H23N5O4 and a molecular weight of 385.42 g/mol. Its IUPAC name is (E)-3-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile
PubChem CID126015085
Molecular FormulaC19H23N5O4
Molecular Weight385.42 g/mol
Exact Mass385.18
IUPAC Name(E)-3-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile
SMILESCN1CCN(c2ccc([N+](=O)[O-])cc2/C=C(\C#N)C(=O)N2CCOCC2)CC1
InChIInChI=1S/C19H23N5O4/c1-21-4-6-22(7-5-21)18-3-2-17(24(26)27)13-15(18)12-16(14-20)19(25)23-8-10-28-11-9-23/h2-3,12-13H,4-11H2,1H3/b16-12+
InChIKeyXCYIPGPHCBVPBR-FOWTUZBSSA-N
XLogP1.11
TPSA102.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-3-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-[2-(dimethylamino)-5-nitrophenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 126007432
4,4-dimethyl-2-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-3-oxopentanenitrile
CID 5124148
[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-morpholin-4-ylmethanone
CID 2920059
(Z)-2-cyano-3-(2-morpholin-4-yl-5-nitrophenyl)-N-phenylprop-2-enamide
CID 126008290
(E)-2-cyano-N-cyclohexyl-3-(2-morpholin-4-yl-5-nitrophenyl)prop-2-enamide
CID 21213871
2-morpholin-4-yl-5-nitrobenzaldehyde
CID 2794872
(Z)-3-(2-methyl-4-morpholin-4-ylphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 126106779
(Z)-3-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381788
2-cyano-3-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]prop-2-enamide
CID 2869551
2-[4-(morpholine-4-carbonyl)piperidin-1-yl]-5-nitrobenzonitrile
CID 18084845
(Z)-3-(2,5-dimethylfuran-3-yl)-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 955903
(Z)-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 126105725

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile?
The IUPAC name of (E)-3-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile (CID 126015085) is (E)-3-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile is CN1CCN(c2ccc([N+](=O)[O-])cc2/C=C(\C#N)C(=O)N2CCOCC2)CC1.
What is the InChIKey of (E)-3-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile?
The InChIKey is XCYIPGPHCBVPBR-FOWTUZBSSA-N. The full InChI is InChI=1S/C19H23N5O4/c1-21-4-6-22(7-5-21)18-3-2-17(24(26)27)13-15(18)12-16(14-20)19(25)23-8-10-28-11-9-23/h2-3,12-13H,4-11H2,1H3/b16-12+.
What are the key properties of (E)-3-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile?
(E)-3-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile has a molecular weight of 385.42 g/mol, XLogP of 1.11, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 126015085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).