methyl 2-[4-(4-acetylphenoxy)butanoyl-benzylamino]-2-methylpropanoate

C24H29NO5 — CID 154756196

IUPACmethyl 2-[4-(4-acetylphenoxy)butanoyl-benzylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)N(Cc1ccccc1)C(=O)CCCOc1ccc(C(C)=O)cc1
InChIInChI=1S/C24H29NO5/c1-18(26)20-12-14-21(15-13-20)30-16-8-11-22(27)25(24(2,3)23(28)29-4)17-19-9-6-5-7-10-19/h5-7,9-10,12-15H,8,11,16-17H2,1-4H3
InChIKeyQDVUCLKFTHXFPD-UHFFFAOYSA-N
MW411.50 g/mol
LogP4.03
Rot. Bonds10

About methyl 2-[4-(4-acetylphenoxy)butanoyl-benzylamino]-2-methylpropanoate

methyl 2-[4-(4-acetylphenoxy)butanoyl-benzylamino]-2-methylpropanoate (PubChem CID 154756196) has the molecular formula C24H29NO5 and a molecular weight of 411.50 g/mol. Its IUPAC name is methyl 2-[4-(4-acetylphenoxy)butanoyl-benzylamino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[4-(4-acetylphenoxy)butanoyl-benzylamino]-2-methylpropanoate
PubChem CID154756196
Molecular FormulaC24H29NO5
Molecular Weight411.50 g/mol
Exact Mass411.20
IUPAC Namemethyl 2-[4-(4-acetylphenoxy)butanoyl-benzylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)N(Cc1ccccc1)C(=O)CCCOc1ccc(C(C)=O)cc1
InChIInChI=1S/C24H29NO5/c1-18(26)20-12-14-21(15-13-20)30-16-8-11-22(27)25(24(2,3)23(28)29-4)17-19-9-6-5-7-10-19/h5-7,9-10,12-15H,8,11,16-17H2,1-4H3
InChIKeyQDVUCLKFTHXFPD-UHFFFAOYSA-N
XLogP4.03
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(4-acetylphenoxy)butanoyl-benzylamino]-2-methylpropanoate?
The IUPAC name of methyl 2-[4-(4-acetylphenoxy)butanoyl-benzylamino]-2-methylpropanoate (CID 154756196) is methyl 2-[4-(4-acetylphenoxy)butanoyl-benzylamino]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[4-(4-acetylphenoxy)butanoyl-benzylamino]-2-methylpropanoate?
The canonical SMILES for methyl 2-[4-(4-acetylphenoxy)butanoyl-benzylamino]-2-methylpropanoate is COC(=O)C(C)(C)N(Cc1ccccc1)C(=O)CCCOc1ccc(C(C)=O)cc1.
What is the InChIKey of methyl 2-[4-(4-acetylphenoxy)butanoyl-benzylamino]-2-methylpropanoate?
The InChIKey is QDVUCLKFTHXFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO5/c1-18(26)20-12-14-21(15-13-20)30-16-8-11-22(27)25(24(2,3)23(28)29-4)17-19-9-6-5-7-10-19/h5-7,9-10,12-15H,8,11,16-17H2,1-4H3.
What are the key properties of methyl 2-[4-(4-acetylphenoxy)butanoyl-benzylamino]-2-methylpropanoate?
methyl 2-[4-(4-acetylphenoxy)butanoyl-benzylamino]-2-methylpropanoate has a molecular weight of 411.50 g/mol, XLogP of 4.03, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(4-acetylphenoxy)butanoyl-benzylamino]-2-methylpropanoate is sourced from PubChem (CID 154756196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).