N-[4-chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]butanamide

C18H17ClN2O2 — CID 1361444

IUPACN-[4-chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(Cl)c(-c2nc3cc(C)ccc3o2)c1
InChIInChI=1S/C18H17ClN2O2/c1-3-4-17(22)20-12-6-7-14(19)13(10-12)18-21-15-9-11(2)5-8-16(15)23-18/h5-10H,3-4H2,1-2H3,(H,20,22)
InChIKeyXGCAKIBCAUOWMD-UHFFFAOYSA-N
MW328.80 g/mol
LogP5.20
Rot. Bonds4

About N-[4-chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]butanamide

N-[4-chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]butanamide (PubChem CID 1361444) has the molecular formula C18H17ClN2O2 and a molecular weight of 328.80 g/mol. Its IUPAC name is N-[4-chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]butanamide.

Molecular Properties

Compound NameN-[4-chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]butanamide
PubChem CID1361444
Molecular FormulaC18H17ClN2O2
Molecular Weight328.80 g/mol
Exact Mass328.10
IUPAC NameN-[4-chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(Cl)c(-c2nc3cc(C)ccc3o2)c1
InChIInChI=1S/C18H17ClN2O2/c1-3-4-17(22)20-12-6-7-14(19)13(10-12)18-21-15-9-11(2)5-8-16(15)23-18/h5-10H,3-4H2,1-2H3,(H,20,22)
InChIKeyXGCAKIBCAUOWMD-UHFFFAOYSA-N
XLogP5.20
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.80
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]butanamide?
The IUPAC name of N-[4-chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]butanamide (CID 1361444) is N-[4-chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]butanamide.
What is the SMILES notation for N-[4-chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]butanamide?
The canonical SMILES for N-[4-chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]butanamide is CCCC(=O)Nc1ccc(Cl)c(-c2nc3cc(C)ccc3o2)c1.
What is the InChIKey of N-[4-chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]butanamide?
The InChIKey is XGCAKIBCAUOWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O2/c1-3-4-17(22)20-12-6-7-14(19)13(10-12)18-21-15-9-11(2)5-8-16(15)23-18/h5-10H,3-4H2,1-2H3,(H,20,22).
What are the key properties of N-[4-chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]butanamide?
N-[4-chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]butanamide has a molecular weight of 328.80 g/mol, XLogP of 5.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]butanamide is sourced from PubChem (CID 1361444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).