ethyl 2-[4-acetamido-2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]acetate

C29H32N2O6 — CID 15106500

IUPACethyl 2-[4-acetamido-2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(NC(C)=O)cc1NC(=O)c1ccc(OCCCCc2ccccc2)cc1
InChIInChI=1S/C29H32N2O6/c1-3-35-28(33)20-37-27-17-14-24(30-21(2)32)19-26(27)31-29(34)23-12-15-25(16-13-23)36-18-8-7-11-22-9-5-4-6-10-22/h4-6,9-10,12-17,19H,3,7-8,11,18,20H2,1-2H3,(H,30,32)(H,31,34)
InChIKeyUYPSMIDUCINMLS-UHFFFAOYSA-N
MW504.58 g/mol
LogP5.24
Rot. Bonds13

About ethyl 2-[4-acetamido-2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]acetate

ethyl 2-[4-acetamido-2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]acetate (PubChem CID 15106500) has the molecular formula C29H32N2O6 and a molecular weight of 504.58 g/mol. Its IUPAC name is ethyl 2-[4-acetamido-2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-acetamido-2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]acetate
PubChem CID15106500
Molecular FormulaC29H32N2O6
Molecular Weight504.58 g/mol
Exact Mass504.23
IUPAC Nameethyl 2-[4-acetamido-2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(NC(C)=O)cc1NC(=O)c1ccc(OCCCCc2ccccc2)cc1
InChIInChI=1S/C29H32N2O6/c1-3-35-28(33)20-37-27-17-14-24(30-21(2)32)19-26(27)31-29(34)23-12-15-25(16-13-23)36-18-8-7-11-22-9-5-4-6-10-22/h4-6,9-10,12-17,19H,3,7-8,11,18,20H2,1-2H3,(H,30,32)(H,31,34)
InChIKeyUYPSMIDUCINMLS-UHFFFAOYSA-N
XLogP5.24
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.58
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-[4-acetamido-2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]acetate 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

ethyl 2-[4-[2-(2-ethoxy-2-oxoethoxy)-2-oxoethoxy]-3-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]acetate
CID 15106525
ethyl 2-[4-amino-2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]acetate;hydrochloride
CID 19882680
3-[4-(carboxymethoxy)-3-[[4-(4-phenylbutoxy)benzoyl]amino]anilino]-3-oxopropanoic acid
CID 15106511
2-[4-ethyl-2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]acetic acid
CID 15106504
ethyl 2-[3-[4-chloro-2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]propylsulfanyl]acetate
CID 15106478
N-[4-(4-phenylbutoxy)phenyl]acetamide
CID 143188438
4-ethoxy-N-[2-(3-phenylpropoxy)phenyl]benzamide
CID 17131440
4-butoxy-N-[4-(3-phenylpropoxy)phenyl]benzamide
CID 17130195
2-ethoxyethyl 2-[4-[(4-butylphenyl)carbamoyl]phenoxy]acetate
CID 7698438
N-(2-hydroxy-5-propylphenyl)-4-(4-phenylbutoxy)benzamide
CID 15106554
4-butoxy-N-[4-(2-phenylethoxy)phenyl]benzamide
CID 17066999
N-[4-(3-phenylpropoxy)phenyl]benzamide
CID 17130114

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-acetamido-2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]acetate?
The IUPAC name of ethyl 2-[4-acetamido-2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]acetate (CID 15106500) is ethyl 2-[4-acetamido-2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-acetamido-2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]acetate?
The canonical SMILES for ethyl 2-[4-acetamido-2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]acetate is CCOC(=O)COc1ccc(NC(C)=O)cc1NC(=O)c1ccc(OCCCCc2ccccc2)cc1.
What is the InChIKey of ethyl 2-[4-acetamido-2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]acetate?
The InChIKey is UYPSMIDUCINMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O6/c1-3-35-28(33)20-37-27-17-14-24(30-21(2)32)19-26(27)31-29(34)23-12-15-25(16-13-23)36-18-8-7-11-22-9-5-4-6-10-22/h4-6,9-10,12-17,19H,3,7-8,11,18,20H2,1-2H3,(H,30,32)(H,31,34).
What are the key properties of ethyl 2-[4-acetamido-2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]acetate?
ethyl 2-[4-acetamido-2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]acetate has a molecular weight of 504.58 g/mol, XLogP of 5.24, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-acetamido-2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]acetate is sourced from PubChem (CID 15106500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).