4-[3-[2-(acetamidomethyl)morpholin-4-yl]-3-oxoprop-1-enyl]benzoic acid

C17H20N2O5 — CID 126781394

IUPAC4-[3-[2-(acetamidomethyl)morpholin-4-yl]-3-oxoprop-1-enyl]benzoic acid
SMILESCC(=O)NCC1CN(C(=O)C=Cc2ccc(C(=O)O)cc2)CCO1
InChIInChI=1S/C17H20N2O5/c1-12(20)18-10-15-11-19(8-9-24-15)16(21)7-4-13-2-5-14(6-3-13)17(22)23/h2-7,15H,8-11H2,1H3,(H,18,20)(H,22,23)
InChIKeyYRDDLTBFMLXDPP-UHFFFAOYSA-N
MW332.36 g/mol
LogP0.76
Rot. Bonds5

About 4-[3-[2-(acetamidomethyl)morpholin-4-yl]-3-oxoprop-1-enyl]benzoic acid

4-[3-[2-(acetamidomethyl)morpholin-4-yl]-3-oxoprop-1-enyl]benzoic acid (PubChem CID 126781394) has the molecular formula C17H20N2O5 and a molecular weight of 332.36 g/mol. Its IUPAC name is 4-[3-[2-(acetamidomethyl)morpholin-4-yl]-3-oxoprop-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[2-(acetamidomethyl)morpholin-4-yl]-3-oxoprop-1-enyl]benzoic acid
PubChem CID126781394
Molecular FormulaC17H20N2O5
Molecular Weight332.36 g/mol
Exact Mass332.14
IUPAC Name4-[3-[2-(acetamidomethyl)morpholin-4-yl]-3-oxoprop-1-enyl]benzoic acid
SMILESCC(=O)NCC1CN(C(=O)C=Cc2ccc(C(=O)O)cc2)CCO1
InChIInChI=1S/C17H20N2O5/c1-12(20)18-10-15-11-19(8-9-24-15)16(21)7-4-13-2-5-14(6-3-13)17(22)23/h2-7,15H,8-11H2,1H3,(H,18,20)(H,22,23)
InChIKeyYRDDLTBFMLXDPP-UHFFFAOYSA-N
XLogP0.76
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[3-[2-(acetamidomethyl)morpholin-4-yl]-3-oxoprop-1-enyl]benzoic acid 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

2-[4-[(E)-3-(4-aminophenyl)prop-2-enoyl]morpholin-2-yl]acetic acid
CID 115344511
N-[[4-[3-(4-fluorophenyl)-2-methylprop-2-enoyl]morpholin-2-yl]methyl]acetamide
CID 91943104
N-[(4-phenylmorpholin-2-yl)methyl]acetamide
CID 70790066
2-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]morpholin-2-yl]acetic acid
CID 126777192
N-[[(2S)-4-[(2R)-2-amino-3-phenylpropanoyl]morpholin-2-yl]methyl]acetamide
CID 124610150
4-[3-(3-ethoxypiperidin-1-yl)-3-oxoprop-1-enyl]benzoic acid
CID 126779867
2-[4-[(E)-3-(3-fluorophenyl)prop-2-enoyl]morpholin-2-yl]acetic acid
CID 66420759
N-[[2-[(2S)-4-[(E)-3-phenylprop-2-enoyl]morpholin-2-yl]-1H-imidazol-5-yl]methyl]acetamide
CID 124948396
3-(4-acetylphenyl)-1-morpholin-4-ylprop-2-en-1-one
CID 78163324
(E)-1-[2-[2-(2-amino-4-pyridinyl)ethyl]morpholin-4-yl]-3-phenylprop-2-en-1-one
CID 110113905
N-(oxolan-2-ylmethyl)-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 18168423
N-[[4-(2-amino-2-methylpentanoyl)morpholin-2-yl]methyl]acetamide;hydrochloride
CID 119788831

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(acetamidomethyl)morpholin-4-yl]-3-oxoprop-1-enyl]benzoic acid?
The IUPAC name of 4-[3-[2-(acetamidomethyl)morpholin-4-yl]-3-oxoprop-1-enyl]benzoic acid (CID 126781394) is 4-[3-[2-(acetamidomethyl)morpholin-4-yl]-3-oxoprop-1-enyl]benzoic acid.
What is the SMILES notation for 4-[3-[2-(acetamidomethyl)morpholin-4-yl]-3-oxoprop-1-enyl]benzoic acid?
The canonical SMILES for 4-[3-[2-(acetamidomethyl)morpholin-4-yl]-3-oxoprop-1-enyl]benzoic acid is CC(=O)NCC1CN(C(=O)C=Cc2ccc(C(=O)O)cc2)CCO1.
What is the InChIKey of 4-[3-[2-(acetamidomethyl)morpholin-4-yl]-3-oxoprop-1-enyl]benzoic acid?
The InChIKey is YRDDLTBFMLXDPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5/c1-12(20)18-10-15-11-19(8-9-24-15)16(21)7-4-13-2-5-14(6-3-13)17(22)23/h2-7,15H,8-11H2,1H3,(H,18,20)(H,22,23).
What are the key properties of 4-[3-[2-(acetamidomethyl)morpholin-4-yl]-3-oxoprop-1-enyl]benzoic acid?
4-[3-[2-(acetamidomethyl)morpholin-4-yl]-3-oxoprop-1-enyl]benzoic acid has a molecular weight of 332.36 g/mol, XLogP of 0.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(acetamidomethyl)morpholin-4-yl]-3-oxoprop-1-enyl]benzoic acid is sourced from PubChem (CID 126781394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).