N-[4-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)phenyl]octanamide

C21H28N2O2 — CID 46101177

IUPACN-[4-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)phenyl]octanamide
SMILESCCCCCCCC(=O)Nc1ccc(-c2onc3c2CCCC3)cc1
InChIInChI=1S/C21H28N2O2/c1-2-3-4-5-6-11-20(24)22-17-14-12-16(13-15-17)21-18-9-7-8-10-19(18)23-25-21/h12-15H,2-11H2,1H3,(H,22,24)
InChIKeyJCLPWYSTCRAUCR-UHFFFAOYSA-N
MW340.47 g/mol
LogP5.52
Rot. Bonds8

About N-[4-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)phenyl]octanamide

N-[4-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)phenyl]octanamide (PubChem CID 46101177) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is N-[4-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)phenyl]octanamide.

Molecular Properties

Compound NameN-[4-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)phenyl]octanamide
PubChem CID46101177
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC NameN-[4-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)phenyl]octanamide
SMILESCCCCCCCC(=O)Nc1ccc(-c2onc3c2CCCC3)cc1
InChIInChI=1S/C21H28N2O2/c1-2-3-4-5-6-11-20(24)22-17-14-12-16(13-15-17)21-18-9-7-8-10-19(18)23-25-21/h12-15H,2-11H2,1H3,(H,22,24)
InChIKeyJCLPWYSTCRAUCR-UHFFFAOYSA-N
XLogP5.52
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.47
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 7-[2-methyl-5-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)anilino]-7-oxoheptanoate
CID 46101173
N-[4-(icosanoylamino)phenyl]icosanamide
CID 101291044
N-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]pentanamide
CID 46101113
N-[4-(4-hydroxyphenyl)phenyl]octanamide
CID 139889893
N-(4-heptylphenyl)heptanamide
CID 101077737
N-(4-acetamidophenyl)hexanamide
CID 4953736
N-(4-chlorophenyl)tridecanamide
CID 4195215
N-phenylpentacosanamide
CID 19025260
N-phenylheptatetracontanamide
CID 150503307
methyl 4-[5-[4-(dodecanoylamino)phenyl]-1,3,4-oxadiazol-2-yl]benzoate
CID 100913695
4-methoxy-N-[4-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 46101118
N-[4-[4-(heptanoylamino)phenoxy]phenyl]heptanamide
CID 3351099

Frequently Asked Questions

What is the IUPAC name of N-[4-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)phenyl]octanamide?
The IUPAC name of N-[4-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)phenyl]octanamide (CID 46101177) is N-[4-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)phenyl]octanamide.
What is the SMILES notation for N-[4-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)phenyl]octanamide?
The canonical SMILES for N-[4-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)phenyl]octanamide is CCCCCCCC(=O)Nc1ccc(-c2onc3c2CCCC3)cc1.
What is the InChIKey of N-[4-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)phenyl]octanamide?
The InChIKey is JCLPWYSTCRAUCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2/c1-2-3-4-5-6-11-20(24)22-17-14-12-16(13-15-17)21-18-9-7-8-10-19(18)23-25-21/h12-15H,2-11H2,1H3,(H,22,24).
What are the key properties of N-[4-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)phenyl]octanamide?
N-[4-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)phenyl]octanamide has a molecular weight of 340.47 g/mol, XLogP of 5.52, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)phenyl]octanamide is sourced from PubChem (CID 46101177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).