N-[4-[(E)-3-[4-methoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]-3-oxoprop-1-enyl]phenyl]acetamide

C23H27N2O4+ — CID 8830158

IUPACN-[4-[(E)-3-[4-methoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]-3-oxoprop-1-enyl]phenyl]acetamide
SMILESCOc1ccc(C(=O)/C=C/c2ccc(NC(C)=O)cc2)cc1C[NH+]1CCOCC1
InChIInChI=1S/C23H26N2O4/c1-17(26)24-21-7-3-18(4-8-21)5-9-22(27)19-6-10-23(28-2)20(15-19)16-25-11-13-29-14-12-25/h3-10,15H,11-14,16H2,1-2H3,(H,24,26)/p+1/b9-5+
InChIKeyYBPYASRXWPPYLA-WEVVVXLNSA-O
MW395.48 g/mol
LogP1.96
Rot. Bonds7

About N-[4-[(E)-3-[4-methoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]-3-oxoprop-1-enyl]phenyl]acetamide

N-[4-[(E)-3-[4-methoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]-3-oxoprop-1-enyl]phenyl]acetamide (PubChem CID 8830158) has the molecular formula C23H27N2O4+ and a molecular weight of 395.48 g/mol. Its IUPAC name is N-[4-[(E)-3-[4-methoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]-3-oxoprop-1-enyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(E)-3-[4-methoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]-3-oxoprop-1-enyl]phenyl]acetamide
PubChem CID8830158
Molecular FormulaC23H27N2O4+
Molecular Weight395.48 g/mol
Exact Mass395.20
IUPAC NameN-[4-[(E)-3-[4-methoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]-3-oxoprop-1-enyl]phenyl]acetamide
SMILESCOc1ccc(C(=O)/C=C/c2ccc(NC(C)=O)cc2)cc1C[NH+]1CCOCC1
InChIInChI=1S/C23H26N2O4/c1-17(26)24-21-7-3-18(4-8-21)5-9-22(27)19-6-10-23(28-2)20(15-19)16-25-11-13-29-14-12-25/h3-10,15H,11-14,16H2,1-2H3,(H,24,26)/p+1/b9-5+
InChIKeyYBPYASRXWPPYLA-WEVVVXLNSA-O
XLogP1.96
TPSA69.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-methoxyphenyl)-1-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]prop-2-en-1-one
CID 8830045
(E)-3-(2,3-dimethoxyphenyl)-1-[4-methoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]prop-2-en-1-one
CID 8830197
(E)-3-(3,4-dimethoxyphenyl)-1-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]prop-2-en-1-one
CID 8830206
(Z)-1-[4-methoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]ethylidenehydrazine
CID 7441652
(E)-3-(3-fluoro-4-methoxyphenyl)-N-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]prop-2-enamide
CID 9481568
N-[(Z)-[4-methoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]methylideneamino]pyridine-4-carboxamide
CID 7741045
N-[4-[[2-methoxy-5-(3-oxo-3-phenylprop-1-enyl)phenyl]methoxy]phenyl]acetamide
CID 2887990
N-(4-acetamidophenyl)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9436183
1-[4-ethoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]ethanone
CID 2450170
N-[4-[3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl]acetamide
CID 54182720
N-[2-[(2Z)-2-[[4-methoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 7335954
N-[4-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]phenyl]acetamide
CID 141461725

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-3-[4-methoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]-3-oxoprop-1-enyl]phenyl]acetamide?
The IUPAC name of N-[4-[(E)-3-[4-methoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]-3-oxoprop-1-enyl]phenyl]acetamide (CID 8830158) is N-[4-[(E)-3-[4-methoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]-3-oxoprop-1-enyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[(E)-3-[4-methoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]-3-oxoprop-1-enyl]phenyl]acetamide?
The canonical SMILES for N-[4-[(E)-3-[4-methoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]-3-oxoprop-1-enyl]phenyl]acetamide is COc1ccc(C(=O)/C=C/c2ccc(NC(C)=O)cc2)cc1C[NH+]1CCOCC1.
What is the InChIKey of N-[4-[(E)-3-[4-methoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]-3-oxoprop-1-enyl]phenyl]acetamide?
The InChIKey is YBPYASRXWPPYLA-WEVVVXLNSA-O. The full InChI is InChI=1S/C23H26N2O4/c1-17(26)24-21-7-3-18(4-8-21)5-9-22(27)19-6-10-23(28-2)20(15-19)16-25-11-13-29-14-12-25/h3-10,15H,11-14,16H2,1-2H3,(H,24,26)/p+1/b9-5+.
What are the key properties of N-[4-[(E)-3-[4-methoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]-3-oxoprop-1-enyl]phenyl]acetamide?
N-[4-[(E)-3-[4-methoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]-3-oxoprop-1-enyl]phenyl]acetamide has a molecular weight of 395.48 g/mol, XLogP of 1.96, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-3-[4-methoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]-3-oxoprop-1-enyl]phenyl]acetamide is sourced from PubChem (CID 8830158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).