2-[4-[3-(2,4-dimethoxyanilino)-3-oxopropanoyl]morpholin-3-yl]acetic acid

C17H22N2O7 — CID 50971214

IUPAC2-[4-[3-(2,4-dimethoxyanilino)-3-oxopropanoyl]morpholin-3-yl]acetic acid
SMILESCOc1ccc(NC(=O)CC(=O)N2CCOCC2CC(=O)O)c(OC)c1
InChIInChI=1S/C17H22N2O7/c1-24-12-3-4-13(14(8-12)25-2)18-15(20)9-16(21)19-5-6-26-10-11(19)7-17(22)23/h3-4,8,11H,5-7,9-10H2,1-2H3,(H,18,20)(H,22,23)
InChIKeyBLFDKXPXTDTYQL-UHFFFAOYSA-N
MW366.37 g/mol
LogP0.73
Rot. Bonds7

About 2-[4-[3-(2,4-dimethoxyanilino)-3-oxopropanoyl]morpholin-3-yl]acetic acid

2-[4-[3-(2,4-dimethoxyanilino)-3-oxopropanoyl]morpholin-3-yl]acetic acid (PubChem CID 50971214) has the molecular formula C17H22N2O7 and a molecular weight of 366.37 g/mol. Its IUPAC name is 2-[4-[3-(2,4-dimethoxyanilino)-3-oxopropanoyl]morpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-(2,4-dimethoxyanilino)-3-oxopropanoyl]morpholin-3-yl]acetic acid
PubChem CID50971214
Molecular FormulaC17H22N2O7
Molecular Weight366.37 g/mol
Exact Mass366.14
IUPAC Name2-[4-[3-(2,4-dimethoxyanilino)-3-oxopropanoyl]morpholin-3-yl]acetic acid
SMILESCOc1ccc(NC(=O)CC(=O)N2CCOCC2CC(=O)O)c(OC)c1
InChIInChI=1S/C17H22N2O7/c1-24-12-3-4-13(14(8-12)25-2)18-15(20)9-16(21)19-5-6-26-10-11(19)7-17(22)23/h3-4,8,11H,5-7,9-10H2,1-2H3,(H,18,20)(H,22,23)
InChIKeyBLFDKXPXTDTYQL-UHFFFAOYSA-N
XLogP0.73
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(2,4-dimethoxyphenyl)-3-morpholin-4-ylpropanamide
CID 772656
2-[(3R)-4-(3-fluoro-4-methoxybenzoyl)morpholin-3-yl]acetic acid
CID 129381420
N-(2-bromo-4-methoxyphenyl)-3-ethylmorpholine-4-carboxamide
CID 75374576
N-(2,4-dimethoxyphenyl)-3-morpholin-4-ium-4-ylpropanamide
CID 4742368
N-(2,4-dimethoxyphenyl)-3-[1-[[(3S)-oxolan-3-yl]methyl]piperidin-4-yl]propanamide
CID 25367693
N-(2,4-dimethoxyphenyl)-2-(1-methylpiperidin-4-yl)acetamide
CID 95969570
(2,4-dimethoxyphenyl)-[3-[(dimethylamino)methyl]morpholin-4-yl]methanone;formic acid
CID 71785900
2-[4-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]morpholin-3-yl]acetic acid
CID 56912179
1-[[4-[2-(4-methoxy-2-methylphenyl)acetyl]morpholin-3-yl]methyl]-3-methylurea
CID 146140170
2-(4,5-dimethoxy-2-methylanilino)-N-(2,4-dimethoxyphenyl)acetamide
CID 9105392
N-(2,4-dimethoxyphenyl)-4-(morpholin-4-ylsulfonylmethyl)benzamide
CID 99951275
2-(azocan-1-ium-1-yl)-N-(2,4-dimethoxyphenyl)acetamide
CID 2655327

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(2,4-dimethoxyanilino)-3-oxopropanoyl]morpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-[3-(2,4-dimethoxyanilino)-3-oxopropanoyl]morpholin-3-yl]acetic acid (CID 50971214) is 2-[4-[3-(2,4-dimethoxyanilino)-3-oxopropanoyl]morpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[3-(2,4-dimethoxyanilino)-3-oxopropanoyl]morpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[3-(2,4-dimethoxyanilino)-3-oxopropanoyl]morpholin-3-yl]acetic acid is COc1ccc(NC(=O)CC(=O)N2CCOCC2CC(=O)O)c(OC)c1.
What is the InChIKey of 2-[4-[3-(2,4-dimethoxyanilino)-3-oxopropanoyl]morpholin-3-yl]acetic acid?
The InChIKey is BLFDKXPXTDTYQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O7/c1-24-12-3-4-13(14(8-12)25-2)18-15(20)9-16(21)19-5-6-26-10-11(19)7-17(22)23/h3-4,8,11H,5-7,9-10H2,1-2H3,(H,18,20)(H,22,23).
What are the key properties of 2-[4-[3-(2,4-dimethoxyanilino)-3-oxopropanoyl]morpholin-3-yl]acetic acid?
2-[4-[3-(2,4-dimethoxyanilino)-3-oxopropanoyl]morpholin-3-yl]acetic acid has a molecular weight of 366.37 g/mol, XLogP of 0.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(2,4-dimethoxyanilino)-3-oxopropanoyl]morpholin-3-yl]acetic acid is sourced from PubChem (CID 50971214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).