N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]butanamide

C18H17BrN2O3 — CID 667358

IUPACN-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]butanamide
SMILESCCCC(=O)Nc1ccc2oc(-c3ccc(OC)c(Br)c3)nc2c1
InChIInChI=1S/C18H17BrN2O3/c1-3-4-17(22)20-12-6-8-16-14(10-12)21-18(24-16)11-5-7-15(23-2)13(19)9-11/h5-10H,3-4H2,1-2H3,(H,20,22)
InChIKeyPNPCILXOXHPNBW-UHFFFAOYSA-N
MW389.25 g/mol
LogP5.00
Rot. Bonds5

About N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]butanamide

N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]butanamide (PubChem CID 667358) has the molecular formula C18H17BrN2O3 and a molecular weight of 389.25 g/mol. Its IUPAC name is N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]butanamide.

Molecular Properties

Compound NameN-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]butanamide
PubChem CID667358
Molecular FormulaC18H17BrN2O3
Molecular Weight389.25 g/mol
Exact Mass388.04
IUPAC NameN-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]butanamide
SMILESCCCC(=O)Nc1ccc2oc(-c3ccc(OC)c(Br)c3)nc2c1
InChIInChI=1S/C18H17BrN2O3/c1-3-4-17(22)20-12-6-8-16-14(10-12)21-18(24-16)11-5-7-15(23-2)13(19)9-11/h5-10H,3-4H2,1-2H3,(H,20,22)
InChIKeyPNPCILXOXHPNBW-UHFFFAOYSA-N
XLogP5.00
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.25
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]-4-ethoxybenzamide
CID 1002508
N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]-3,5-dichloro-2-methoxybenzamide
CID 43913529
N-[[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide;hydrate
CID 21211901
N-[[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-propan-2-ylbenzamide
CID 43914861
N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]-2-nitrobenzamide
CID 5259179
N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 3884121
3-bromo-N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-methoxybenzamide
CID 3387967
N-[[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-fluorobenzamide
CID 5245089
(E)-N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]-3-(3-chlorophenyl)prop-2-enamide
CID 21211717
N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-6-yl]-2,2,2-trifluoroacetamide
CID 91676785
N-[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]acetamide
CID 880667
N-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]-2-phenoxyacetamide
CID 17128537

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]butanamide?
The IUPAC name of N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]butanamide (CID 667358) is N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]butanamide.
What is the SMILES notation for N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]butanamide?
The canonical SMILES for N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]butanamide is CCCC(=O)Nc1ccc2oc(-c3ccc(OC)c(Br)c3)nc2c1.
What is the InChIKey of N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]butanamide?
The InChIKey is PNPCILXOXHPNBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O3/c1-3-4-17(22)20-12-6-8-16-14(10-12)21-18(24-16)11-5-7-15(23-2)13(19)9-11/h5-10H,3-4H2,1-2H3,(H,20,22).
What are the key properties of N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]butanamide?
N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]butanamide has a molecular weight of 389.25 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]butanamide is sourced from PubChem (CID 667358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).