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

C24H28N4O6 — CID 2891978

IUPACN-[(Z)-1-(4-methoxyphenyl)-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide
SMILESCOc1ccc(/C=C(\NC(=O)c2ccc([N+](=O)[O-])cc2)C(=O)NCCCN2CCOCC2)cc1
InChIInChI=1S/C24H28N4O6/c1-33-21-9-3-18(4-10-21)17-22(24(30)25-11-2-12-27-13-15-34-16-14-27)26-23(29)19-5-7-20(8-6-19)28(31)32/h3-10,17H,2,11-16H2,1H3,(H,25,30)(H,26,29)/b22-17-
InChIKeyYDEUUGUBAVCAJO-XLNRJJMWSA-N
MW468.51 g/mol
LogP2.21
Rot. Bonds10

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

N-[(Z)-1-(4-methoxyphenyl)-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide (PubChem CID 2891978) has the molecular formula C24H28N4O6 and a molecular weight of 468.51 g/mol. Its IUPAC name is N-[(Z)-1-(4-methoxyphenyl)-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(Z)-1-(4-methoxyphenyl)-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide
PubChem CID2891978
Molecular FormulaC24H28N4O6
Molecular Weight468.51 g/mol
Exact Mass468.20
IUPAC NameN-[(Z)-1-(4-methoxyphenyl)-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide
SMILESCOc1ccc(/C=C(\NC(=O)c2ccc([N+](=O)[O-])cc2)C(=O)NCCCN2CCOCC2)cc1
InChIInChI=1S/C24H28N4O6/c1-33-21-9-3-18(4-10-21)17-22(24(30)25-11-2-12-27-13-15-34-16-14-27)26-23(29)19-5-7-20(8-6-19)28(31)32/h3-10,17H,2,11-16H2,1H3,(H,25,30)(H,26,29)/b22-17-
InChIKeyYDEUUGUBAVCAJO-XLNRJJMWSA-N
XLogP2.21
TPSA123.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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'}

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Related Compounds

N-[(1e)-1-Bromo-1-(2-Methoxyphenyl)-3-Oxo-3-(Piperidin-1-Yl)prop-1-En-2-Yl]-4-Nitrobenzamide
CID 3002812
4-(dimethylamino)-N-(4-(4-(2-methoxyphenyl)piperazin-1-yl)butyl)benzamide
CID 53326601
2-nitro-N-(2-phenoxyethyl)benzamide
CID 2253073
(2S)-3-cyclohexyl-N-{2-[(4-methoxyphenyl)amino]ethyl}-2-{[4-(morpholin-4-yl)phenyl]formamido}propanamide
CID 23648338
N-[2-(4-methoxyphenyl)ethyl]-4-nitrobenzamide
CID 726887
N-[2-(2-furyl)-1-(4-morpholinylcarbonyl)vinyl]-4-nitrobenzamide
CID 1204381
4-methoxy-N-{2-[(4-nitrophenyl)amino]ethyl}benzamide
CID 2960624
N-(4-methylphenyl)-2-[4-[2-(4-propanoylphenoxy)acetyl]piperazin-1-yl]acetamide
CID 9169702
N-{4-[4-(2-Methoxy-phenyl)-piperazine-1-carbonyl]-phenyl}-acetamide
CID 654481
5-nitro-N,N'-bis(2-phenoxyethyl)isophthalamide
CID 3715537
N-(3-methoxyphenyl)-4-(morpholin-4-yl)-3-nitrobenzamide
CID 2943709
N-(4-methoxyphenyl)-4-{[3-(4-morpholinyl)propyl]amino}-3-nitrobenzamide
CID 2947781

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(4-methoxyphenyl)-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide?
The IUPAC name of N-[(Z)-1-(4-methoxyphenyl)-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide (CID 2891978) is N-[(Z)-1-(4-methoxyphenyl)-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide.
What is the SMILES notation for N-[(Z)-1-(4-methoxyphenyl)-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide?
The canonical SMILES for N-[(Z)-1-(4-methoxyphenyl)-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide is COc1ccc(/C=C(\NC(=O)c2ccc([N+](=O)[O-])cc2)C(=O)NCCCN2CCOCC2)cc1.
What is the InChIKey of N-[(Z)-1-(4-methoxyphenyl)-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide?
The InChIKey is YDEUUGUBAVCAJO-XLNRJJMWSA-N. The full InChI is InChI=1S/C24H28N4O6/c1-33-21-9-3-18(4-10-21)17-22(24(30)25-11-2-12-27-13-15-34-16-14-27)26-23(29)19-5-7-20(8-6-19)28(31)32/h3-10,17H,2,11-16H2,1H3,(H,25,30)(H,26,29)/b22-17-.
What are the key properties of N-[(Z)-1-(4-methoxyphenyl)-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide?
N-[(Z)-1-(4-methoxyphenyl)-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide has a molecular weight of 468.51 g/mol, XLogP of 2.21, 10 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-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide is sourced from PubChem (CID 2891978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).