2-(4-methoxy-N-[2-[(4-methylpiperazin-1-yl)amino]-2-oxoethyl]anilino)acetic acid

C16H24N4O4 — CID 25219972

IUPAC2-(4-methoxy-N-[2-[(4-methylpiperazin-1-yl)amino]-2-oxoethyl]anilino)acetic acid
SMILESCOc1ccc(N(CC(=O)O)CC(=O)NN2CCN(C)CC2)cc1
InChIInChI=1S/C16H24N4O4/c1-18-7-9-20(10-8-18)17-15(21)11-19(12-16(22)23)13-3-5-14(24-2)6-4-13/h3-6H,7-12H2,1-2H3,(H,17,21)(H,22,23)
InChIKeyXMYQQCOREXDLKD-UHFFFAOYSA-N
MW336.39 g/mol
LogP-0.14
Rot. Bonds7

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

2-(4-methoxy-N-[2-[(4-methylpiperazin-1-yl)amino]-2-oxoethyl]anilino)acetic acid (PubChem CID 25219972) has the molecular formula C16H24N4O4 and a molecular weight of 336.39 g/mol. Its IUPAC name is 2-(4-methoxy-N-[2-[(4-methylpiperazin-1-yl)amino]-2-oxoethyl]anilino)acetic acid.

Molecular Properties

Compound Name2-(4-methoxy-N-[2-[(4-methylpiperazin-1-yl)amino]-2-oxoethyl]anilino)acetic acid
PubChem CID25219972
Molecular FormulaC16H24N4O4
Molecular Weight336.39 g/mol
Exact Mass336.18
IUPAC Name2-(4-methoxy-N-[2-[(4-methylpiperazin-1-yl)amino]-2-oxoethyl]anilino)acetic acid
SMILESCOc1ccc(N(CC(=O)O)CC(=O)NN2CCN(C)CC2)cc1
InChIInChI=1S/C16H24N4O4/c1-18-7-9-20(10-8-18)17-15(21)11-19(12-16(22)23)13-3-5-14(24-2)6-4-13/h3-6H,7-12H2,1-2H3,(H,17,21)(H,22,23)
InChIKeyXMYQQCOREXDLKD-UHFFFAOYSA-N
XLogP-0.14
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[N-(carboxymethyl)-4-methoxyanilino]acetic acid
CID 4712243
2-(4-methoxyphenyl)sulfanyl-N-(4-methylpiperazin-1-yl)acetamide
CID 9205759
4-methoxy-N-(4-methylpiperazin-1-yl)benzamide
CID 4605350
N-(4-methoxyphenyl)-N'-(4-methylpiperazin-1-yl)oxamide
CID 44995872
2-(2,4-dimethoxyphenyl)-N-(4-methylpiperazin-1-yl)acetamide
CID 84556181
2-[N-(carboxymethyl)-3-methoxyanilino]acetic acid;2-[N-(carboxymethyl)-4-methoxyanilino]acetic acid
CID 122452807
N-(4-methoxyphenyl)-2-[(4-methylpiperazin-1-yl)amino]acetamide
CID 83021572
2-(N-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-4-methoxyanilino)acetic acid
CID 25219956
methyl 2-(4-methoxyphenyl)-2-[(4-methylpiperazin-1-yl)amino]acetate
CID 82344743
2-(4-methoxy-N-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]anilino)acetic acid
CID 25220045
2-(N-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]-4-methoxyanilino)acetic acid
CID 25220062
2-(4-methoxyphenyl)-N-pyrrolidin-1-ylacetamide
CID 22146742

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-N-[2-[(4-methylpiperazin-1-yl)amino]-2-oxoethyl]anilino)acetic acid?
The IUPAC name of 2-(4-methoxy-N-[2-[(4-methylpiperazin-1-yl)amino]-2-oxoethyl]anilino)acetic acid (CID 25219972) is 2-(4-methoxy-N-[2-[(4-methylpiperazin-1-yl)amino]-2-oxoethyl]anilino)acetic acid.
What is the SMILES notation for 2-(4-methoxy-N-[2-[(4-methylpiperazin-1-yl)amino]-2-oxoethyl]anilino)acetic acid?
The canonical SMILES for 2-(4-methoxy-N-[2-[(4-methylpiperazin-1-yl)amino]-2-oxoethyl]anilino)acetic acid is COc1ccc(N(CC(=O)O)CC(=O)NN2CCN(C)CC2)cc1.
What is the InChIKey of 2-(4-methoxy-N-[2-[(4-methylpiperazin-1-yl)amino]-2-oxoethyl]anilino)acetic acid?
The InChIKey is XMYQQCOREXDLKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O4/c1-18-7-9-20(10-8-18)17-15(21)11-19(12-16(22)23)13-3-5-14(24-2)6-4-13/h3-6H,7-12H2,1-2H3,(H,17,21)(H,22,23).
What are the key properties of 2-(4-methoxy-N-[2-[(4-methylpiperazin-1-yl)amino]-2-oxoethyl]anilino)acetic acid?
2-(4-methoxy-N-[2-[(4-methylpiperazin-1-yl)amino]-2-oxoethyl]anilino)acetic acid has a molecular weight of 336.39 g/mol, XLogP of -0.14, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-N-[2-[(4-methylpiperazin-1-yl)amino]-2-oxoethyl]anilino)acetic acid is sourced from PubChem (CID 25219972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).