2-(4-methoxy-N-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]anilino)acetic acid

C22H27N3O4 — CID 25220045

IUPAC2-(4-methoxy-N-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]anilino)acetic acid
SMILESCOc1ccc(N(CC(=O)O)CC(=O)N2CCN(c3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C22H27N3O4/c1-17-3-5-18(6-4-17)23-11-13-24(14-12-23)21(26)15-25(16-22(27)28)19-7-9-20(29-2)10-8-19/h3-10H,11-16H2,1-2H3,(H,27,28)
InChIKeySNBXYXXJLCYGHH-UHFFFAOYSA-N
MW397.48 g/mol
LogP2.24
Rot. Bonds7

About 2-(4-methoxy-N-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]anilino)acetic acid

2-(4-methoxy-N-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]anilino)acetic acid (PubChem CID 25220045) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is 2-(4-methoxy-N-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]anilino)acetic acid.

Molecular Properties

Compound Name2-(4-methoxy-N-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]anilino)acetic acid
PubChem CID25220045
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name2-(4-methoxy-N-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]anilino)acetic acid
SMILESCOc1ccc(N(CC(=O)O)CC(=O)N2CCN(c3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C22H27N3O4/c1-17-3-5-18(6-4-17)23-11-13-24(14-12-23)21(26)15-25(16-22(27)28)19-7-9-20(29-2)10-8-19/h3-10H,11-16H2,1-2H3,(H,27,28)
InChIKeySNBXYXXJLCYGHH-UHFFFAOYSA-N
XLogP2.24
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-(4-methyl-N-(2-morpholin-4-yl-2-oxoethyl)anilino)acetic acid
CID 46299967
2-(N-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]anilino)acetic acid
CID 25220079
N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-(4-methylphenyl)acetamide
CID 112996020
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(4-methylphenyl)methylsulfanyl]ethanone
CID 4229850
N-cyclopropyl-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]acetamide
CID 113158386
N-(3-methoxyphenyl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide
CID 28589854
2-methoxy-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 60637810
4-[4-[2-(4-methoxy-N-methylanilino)acetyl]piperazin-1-yl]benzenesulfinic acid
CID 71250597
[4-(diethylamino)phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 9159073
1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one
CID 4101950
N-(4-methoxyphenyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 2896526
2-methoxy-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-N-phenylbenzenesulfonamide
CID 126391031

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-N-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]anilino)acetic acid?
The IUPAC name of 2-(4-methoxy-N-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]anilino)acetic acid (CID 25220045) is 2-(4-methoxy-N-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]anilino)acetic acid.
What is the SMILES notation for 2-(4-methoxy-N-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]anilino)acetic acid?
The canonical SMILES for 2-(4-methoxy-N-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]anilino)acetic acid is COc1ccc(N(CC(=O)O)CC(=O)N2CCN(c3ccc(C)cc3)CC2)cc1.
What is the InChIKey of 2-(4-methoxy-N-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]anilino)acetic acid?
The InChIKey is SNBXYXXJLCYGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-17-3-5-18(6-4-17)23-11-13-24(14-12-23)21(26)15-25(16-22(27)28)19-7-9-20(29-2)10-8-19/h3-10H,11-16H2,1-2H3,(H,27,28).
What are the key properties of 2-(4-methoxy-N-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]anilino)acetic acid?
2-(4-methoxy-N-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]anilino)acetic acid has a molecular weight of 397.48 g/mol, XLogP of 2.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-N-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]anilino)acetic acid is sourced from PubChem (CID 25220045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).