methyl 4-[[2-(3-phenylpropyl)-1,3-benzoxazole-5-carbonyl]amino]butanoate

C22H24N2O4 — CID 23723663

IUPACmethyl 4-[[2-(3-phenylpropyl)-1,3-benzoxazole-5-carbonyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)c1ccc2oc(CCCc3ccccc3)nc2c1
InChIInChI=1S/C22H24N2O4/c1-27-21(25)11-6-14-23-22(26)17-12-13-19-18(15-17)24-20(28-19)10-5-9-16-7-3-2-4-8-16/h2-4,7-8,12-13,15H,5-6,9-11,14H2,1H3,(H,23,26)
InChIKeyVXAVWRVJDLJFLR-UHFFFAOYSA-N
MW380.44 g/mol
LogP3.69
Rot. Bonds9

About methyl 4-[[2-(3-phenylpropyl)-1,3-benzoxazole-5-carbonyl]amino]butanoate

methyl 4-[[2-(3-phenylpropyl)-1,3-benzoxazole-5-carbonyl]amino]butanoate (PubChem CID 23723663) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is methyl 4-[[2-(3-phenylpropyl)-1,3-benzoxazole-5-carbonyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[2-(3-phenylpropyl)-1,3-benzoxazole-5-carbonyl]amino]butanoate
PubChem CID23723663
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Namemethyl 4-[[2-(3-phenylpropyl)-1,3-benzoxazole-5-carbonyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)c1ccc2oc(CCCc3ccccc3)nc2c1
InChIInChI=1S/C22H24N2O4/c1-27-21(25)11-6-14-23-22(26)17-12-13-19-18(15-17)24-20(28-19)10-5-9-16-7-3-2-4-8-16/h2-4,7-8,12-13,15H,5-6,9-11,14H2,1H3,(H,23,26)
InChIKeyVXAVWRVJDLJFLR-UHFFFAOYSA-N
XLogP3.69
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[[2-(3-phenylpropyl)-1,3-benzoxazole-5-carbonyl]amino]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(3-phenylpropyl)-1,3-benzoxazole-5-carbonyl]amino]butanoate?
The IUPAC name of methyl 4-[[2-(3-phenylpropyl)-1,3-benzoxazole-5-carbonyl]amino]butanoate (CID 23723663) is methyl 4-[[2-(3-phenylpropyl)-1,3-benzoxazole-5-carbonyl]amino]butanoate.
What is the SMILES notation for methyl 4-[[2-(3-phenylpropyl)-1,3-benzoxazole-5-carbonyl]amino]butanoate?
The canonical SMILES for methyl 4-[[2-(3-phenylpropyl)-1,3-benzoxazole-5-carbonyl]amino]butanoate is COC(=O)CCCNC(=O)c1ccc2oc(CCCc3ccccc3)nc2c1.
What is the InChIKey of methyl 4-[[2-(3-phenylpropyl)-1,3-benzoxazole-5-carbonyl]amino]butanoate?
The InChIKey is VXAVWRVJDLJFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-27-21(25)11-6-14-23-22(26)17-12-13-19-18(15-17)24-20(28-19)10-5-9-16-7-3-2-4-8-16/h2-4,7-8,12-13,15H,5-6,9-11,14H2,1H3,(H,23,26).
What are the key properties of methyl 4-[[2-(3-phenylpropyl)-1,3-benzoxazole-5-carbonyl]amino]butanoate?
methyl 4-[[2-(3-phenylpropyl)-1,3-benzoxazole-5-carbonyl]amino]butanoate has a molecular weight of 380.44 g/mol, XLogP of 3.69, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(3-phenylpropyl)-1,3-benzoxazole-5-carbonyl]amino]butanoate is sourced from PubChem (CID 23723663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).