cyanomethyl 6-benzamidohexanoate

C15H18N2O3 — CID 90672843

IUPACcyanomethyl 6-benzamidohexanoate
SMILESN#CCOC(=O)CCCCCNC(=O)c1ccccc1
InChIInChI=1S/C15H18N2O3/c16-10-12-20-14(18)9-5-2-6-11-17-15(19)13-7-3-1-4-8-13/h1,3-4,7-8H,2,5-6,9,11-12H2,(H,17,19)
InChIKeySYKNIQSXFIHMBS-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.04
Rot. Bonds8

About cyanomethyl 6-benzamidohexanoate

cyanomethyl 6-benzamidohexanoate (PubChem CID 90672843) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is cyanomethyl 6-benzamidohexanoate.

Molecular Properties

Compound Namecyanomethyl 6-benzamidohexanoate
PubChem CID90672843
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Namecyanomethyl 6-benzamidohexanoate
SMILESN#CCOC(=O)CCCCCNC(=O)c1ccccc1
InChIInChI=1S/C15H18N2O3/c16-10-12-20-14(18)9-5-2-6-11-17-15(19)13-7-3-1-4-8-13/h1,3-4,7-8H,2,5-6,9,11-12H2,(H,17,19)
InChIKeySYKNIQSXFIHMBS-UHFFFAOYSA-N
XLogP2.04
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 cyanomethyl 6-benzamidohexanoate?
The IUPAC name of cyanomethyl 6-benzamidohexanoate (CID 90672843) is cyanomethyl 6-benzamidohexanoate.
What is the SMILES notation for cyanomethyl 6-benzamidohexanoate?
The canonical SMILES for cyanomethyl 6-benzamidohexanoate is N#CCOC(=O)CCCCCNC(=O)c1ccccc1.
What is the InChIKey of cyanomethyl 6-benzamidohexanoate?
The InChIKey is SYKNIQSXFIHMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c16-10-12-20-14(18)9-5-2-6-11-17-15(19)13-7-3-1-4-8-13/h1,3-4,7-8H,2,5-6,9,11-12H2,(H,17,19).
What are the key properties of cyanomethyl 6-benzamidohexanoate?
cyanomethyl 6-benzamidohexanoate has a molecular weight of 274.32 g/mol, XLogP of 2.04, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl 6-benzamidohexanoate is sourced from PubChem (CID 90672843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).