methyl 6-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoylamino]hexanoate

C18H24N2O5 — CID 9221034

IUPACmethyl 6-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoylamino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)CCCn1c(=O)oc2ccccc21
InChIInChI=1S/C18H24N2O5/c1-24-17(22)11-3-2-6-12-19-16(21)10-7-13-20-14-8-4-5-9-15(14)25-18(20)23/h4-5,8-9H,2-3,6-7,10-13H2,1H3,(H,19,21)
InChIKeyKPNKHAJDLMVWHK-UHFFFAOYSA-N
MW348.40 g/mol
LogP2.22
Rot. Bonds10

About methyl 6-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoylamino]hexanoate

methyl 6-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoylamino]hexanoate (PubChem CID 9221034) has the molecular formula C18H24N2O5 and a molecular weight of 348.40 g/mol. Its IUPAC name is methyl 6-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoylamino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoylamino]hexanoate
PubChem CID9221034
Molecular FormulaC18H24N2O5
Molecular Weight348.40 g/mol
Exact Mass348.17
IUPAC Namemethyl 6-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoylamino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)CCCn1c(=O)oc2ccccc21
InChIInChI=1S/C18H24N2O5/c1-24-17(22)11-3-2-6-12-19-16(21)10-7-13-20-14-8-4-5-9-15(14)25-18(20)23/h4-5,8-9H,2-3,6-7,10-13H2,1H3,(H,19,21)
InChIKeyKPNKHAJDLMVWHK-UHFFFAOYSA-N
XLogP2.22
TPSA90.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 6-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoylamino]hexanoate with MolForge

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Related Compounds

propan-2-yl 3-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoylamino]propanoate
CID 18204942
N-(4-morpholin-4-ylbutyl)-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 47041811
4-methoxy-N-[2-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoylamino]ethyl]benzamide
CID 55879575
4-(2-oxo-1,3-benzoxazol-3-yl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)butanamide
CID 18110295
4-(2-oxo-1,3-benzoxazol-3-yl)-N-[2-(4-propan-2-ylphenyl)ethyl]butanamide
CID 7974357
N-(2-benzylsulfanylethyl)-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 18195767
3-(2-oxo-1,3-benzoxazol-3-yl)-N-(3-phenylpropyl)propanamide
CID 27844689
N-(2-aminoethyl)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 82344583
methyl 8-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)octanoate
CID 12961165
3-(4-oxohexyl)-1,3-benzoxazol-2-one
CID 106801664
N'-methyl-4-(2-oxo-1,3-benzoxazol-3-yl)-N'-phenylbutanehydrazide
CID 18121118
[(2R)-1-amino-1-oxopropan-2-yl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate
CID 41240288

Frequently Asked Questions

What is the IUPAC name of methyl 6-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoylamino]hexanoate?
The IUPAC name of methyl 6-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoylamino]hexanoate (CID 9221034) is methyl 6-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoylamino]hexanoate.
What is the SMILES notation for methyl 6-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoylamino]hexanoate?
The canonical SMILES for methyl 6-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoylamino]hexanoate is COC(=O)CCCCCNC(=O)CCCn1c(=O)oc2ccccc21.
What is the InChIKey of methyl 6-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoylamino]hexanoate?
The InChIKey is KPNKHAJDLMVWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O5/c1-24-17(22)11-3-2-6-12-19-16(21)10-7-13-20-14-8-4-5-9-15(14)25-18(20)23/h4-5,8-9H,2-3,6-7,10-13H2,1H3,(H,19,21).
What are the key properties of methyl 6-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoylamino]hexanoate?
methyl 6-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoylamino]hexanoate has a molecular weight of 348.40 g/mol, XLogP of 2.22, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoylamino]hexanoate is sourced from PubChem (CID 9221034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).