4-[[3-methyl-4-[2-oxo-2-(4-phenoxyanilino)ethyl]piperazin-1-yl]methyl]benzoic acid

C27H29N3O4 — CID 69399999

IUPAC4-[[3-methyl-4-[2-oxo-2-(4-phenoxyanilino)ethyl]piperazin-1-yl]methyl]benzoic acid
SMILESCC1CN(Cc2ccc(C(=O)O)cc2)CCN1CC(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C27H29N3O4/c1-20-17-29(18-21-7-9-22(10-8-21)27(32)33)15-16-30(20)19-26(31)28-23-11-13-25(14-12-23)34-24-5-3-2-4-6-24/h2-14,20H,15-19H2,1H3,(H,28,31)(H,32,33)
InChIKeyNCCBGKZJKQIFGC-UHFFFAOYSA-N
MW459.55 g/mol
LogP4.32
Rot. Bonds8

About 4-[[3-methyl-4-[2-oxo-2-(4-phenoxyanilino)ethyl]piperazin-1-yl]methyl]benzoic acid

4-[[3-methyl-4-[2-oxo-2-(4-phenoxyanilino)ethyl]piperazin-1-yl]methyl]benzoic acid (PubChem CID 69399999) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is 4-[[3-methyl-4-[2-oxo-2-(4-phenoxyanilino)ethyl]piperazin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-methyl-4-[2-oxo-2-(4-phenoxyanilino)ethyl]piperazin-1-yl]methyl]benzoic acid
PubChem CID69399999
Molecular FormulaC27H29N3O4
Molecular Weight459.55 g/mol
Exact Mass459.22
IUPAC Name4-[[3-methyl-4-[2-oxo-2-(4-phenoxyanilino)ethyl]piperazin-1-yl]methyl]benzoic acid
SMILESCC1CN(Cc2ccc(C(=O)O)cc2)CCN1CC(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C27H29N3O4/c1-20-17-29(18-21-7-9-22(10-8-21)27(32)33)15-16-30(20)19-26(31)28-23-11-13-25(14-12-23)34-24-5-3-2-4-6-24/h2-14,20H,15-19H2,1H3,(H,28,31)(H,32,33)
InChIKeyNCCBGKZJKQIFGC-UHFFFAOYSA-N
XLogP4.32
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[3-methyl-4-[2-oxo-2-(4-phenoxyanilino)ethyl]piperazin-1-yl]methyl]benzoic acid with MolForge

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Related Compounds

4-[[3-[2-oxo-2-(4-phenoxyanilino)ethyl]-1,3-diazinan-1-yl]methyl]benzoic acid
CID 69398960
4-[(4-ethyl-3-methylpiperazin-1-yl)methyl]benzoic acid
CID 63609405
4-[[4-[[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid
CID 69402446
4-[[4-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]azepan-1-yl]methyl]benzoic acid
CID 44567833
2-[4-[2-(4-acetamidoanilino)-2-oxoethyl]-3-methylpiperazin-1-yl]-N-(4-acetamidophenyl)acetamide
CID 55627394
4-[[4-[methyl-[(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl]amino]piperidin-1-yl]methyl]benzoic acid
CID 69399178
4-[[2-iodo-1-[2-oxo-2-(4-phenoxyanilino)ethyl]piperidin-4-yl]-methylamino]benzoic acid
CID 69400574
4-[[(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 135259792
4-[[(2R)-2-[[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid
CID 69400413
4-[[4-[[2-oxo-2-(4-phenoxyanilino)ethyl]-(3,3,3-trifluoropropyl)amino]piperidin-1-yl]methyl]benzoic acid
CID 69400565
4-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-N-(4-methoxyphenyl)benzamide
CID 4851320
2-(4-benzoylpiperazin-1-yl)-N-(4-phenoxyphenyl)acetamide
CID 9223614

Frequently Asked Questions

What is the IUPAC name of 4-[[3-methyl-4-[2-oxo-2-(4-phenoxyanilino)ethyl]piperazin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[3-methyl-4-[2-oxo-2-(4-phenoxyanilino)ethyl]piperazin-1-yl]methyl]benzoic acid (CID 69399999) is 4-[[3-methyl-4-[2-oxo-2-(4-phenoxyanilino)ethyl]piperazin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[3-methyl-4-[2-oxo-2-(4-phenoxyanilino)ethyl]piperazin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[3-methyl-4-[2-oxo-2-(4-phenoxyanilino)ethyl]piperazin-1-yl]methyl]benzoic acid is CC1CN(Cc2ccc(C(=O)O)cc2)CCN1CC(=O)Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 4-[[3-methyl-4-[2-oxo-2-(4-phenoxyanilino)ethyl]piperazin-1-yl]methyl]benzoic acid?
The InChIKey is NCCBGKZJKQIFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4/c1-20-17-29(18-21-7-9-22(10-8-21)27(32)33)15-16-30(20)19-26(31)28-23-11-13-25(14-12-23)34-24-5-3-2-4-6-24/h2-14,20H,15-19H2,1H3,(H,28,31)(H,32,33).
What are the key properties of 4-[[3-methyl-4-[2-oxo-2-(4-phenoxyanilino)ethyl]piperazin-1-yl]methyl]benzoic acid?
4-[[3-methyl-4-[2-oxo-2-(4-phenoxyanilino)ethyl]piperazin-1-yl]methyl]benzoic acid has a molecular weight of 459.55 g/mol, XLogP of 4.32, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-methyl-4-[2-oxo-2-(4-phenoxyanilino)ethyl]piperazin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 69399999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).