N-[(Z)-1-(4-methoxyphenyl)-3-(2-morpholin-4-ylethylamino)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide

C23H26N4O6 — CID 2892022

IUPACN-[(Z)-1-(4-methoxyphenyl)-3-(2-morpholin-4-ylethylamino)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide
SMILESCOc1ccc(/C=C(\NC(=O)c2ccc([N+](=O)[O-])cc2)C(=O)NCCN2CCOCC2)cc1
InChIInChI=1S/C23H26N4O6/c1-32-20-8-2-17(3-9-20)16-21(23(29)24-10-11-26-12-14-33-15-13-26)25-22(28)18-4-6-19(7-5-18)27(30)31/h2-9,16H,10-15H2,1H3,(H,24,29)(H,25,28)/b21-16-
InChIKeyDLEGPSPPKVGKQC-PGMHBOJBSA-N
MW454.48 g/mol
LogP1.82
Rot. Bonds9

About N-[(Z)-1-(4-methoxyphenyl)-3-(2-morpholin-4-ylethylamino)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide

N-[(Z)-1-(4-methoxyphenyl)-3-(2-morpholin-4-ylethylamino)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide (PubChem CID 2892022) has the molecular formula C23H26N4O6 and a molecular weight of 454.48 g/mol. Its IUPAC name is N-[(Z)-1-(4-methoxyphenyl)-3-(2-morpholin-4-ylethylamino)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(Z)-1-(4-methoxyphenyl)-3-(2-morpholin-4-ylethylamino)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide
PubChem CID2892022
Molecular FormulaC23H26N4O6
Molecular Weight454.48 g/mol
Exact Mass454.19
IUPAC NameN-[(Z)-1-(4-methoxyphenyl)-3-(2-morpholin-4-ylethylamino)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide
SMILESCOc1ccc(/C=C(\NC(=O)c2ccc([N+](=O)[O-])cc2)C(=O)NCCN2CCOCC2)cc1
InChIInChI=1S/C23H26N4O6/c1-32-20-8-2-17(3-9-20)16-21(23(29)24-10-11-26-12-14-33-15-13-26)25-22(28)18-4-6-19(7-5-18)27(30)31/h2-9,16H,10-15H2,1H3,(H,24,29)(H,25,28)/b21-16-
InChIKeyDLEGPSPPKVGKQC-PGMHBOJBSA-N
XLogP1.82
TPSA123.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_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 N-[(Z)-1-(4-methoxyphenyl)-3-(2-morpholin-4-ylethylamino)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide?
The IUPAC name of N-[(Z)-1-(4-methoxyphenyl)-3-(2-morpholin-4-ylethylamino)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide (CID 2892022) is N-[(Z)-1-(4-methoxyphenyl)-3-(2-morpholin-4-ylethylamino)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide.
What is the SMILES notation for N-[(Z)-1-(4-methoxyphenyl)-3-(2-morpholin-4-ylethylamino)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide?
The canonical SMILES for N-[(Z)-1-(4-methoxyphenyl)-3-(2-morpholin-4-ylethylamino)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide is COc1ccc(/C=C(\NC(=O)c2ccc([N+](=O)[O-])cc2)C(=O)NCCN2CCOCC2)cc1.
What is the InChIKey of N-[(Z)-1-(4-methoxyphenyl)-3-(2-morpholin-4-ylethylamino)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide?
The InChIKey is DLEGPSPPKVGKQC-PGMHBOJBSA-N. The full InChI is InChI=1S/C23H26N4O6/c1-32-20-8-2-17(3-9-20)16-21(23(29)24-10-11-26-12-14-33-15-13-26)25-22(28)18-4-6-19(7-5-18)27(30)31/h2-9,16H,10-15H2,1H3,(H,24,29)(H,25,28)/b21-16-.
What are the key properties of N-[(Z)-1-(4-methoxyphenyl)-3-(2-morpholin-4-ylethylamino)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide?
N-[(Z)-1-(4-methoxyphenyl)-3-(2-morpholin-4-ylethylamino)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide has a molecular weight of 454.48 g/mol, XLogP of 1.82, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(4-methoxyphenyl)-3-(2-morpholin-4-ylethylamino)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide is sourced from PubChem (CID 2892022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).