N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-4-butoxybenzamide

C25H24N2O3 — CID 2721112

IUPACN-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-4-butoxybenzamide
SMILESCCCCOc1ccc(C(=O)Nc2cccc(-c3nc4ccccc4o3)c2C)cc1
InChIInChI=1S/C25H24N2O3/c1-3-4-16-29-19-14-12-18(13-15-19)24(28)26-21-10-7-8-20(17(21)2)25-27-22-9-5-6-11-23(22)30-25/h5-15H,3-4,16H2,1-2H3,(H,26,28)
InChIKeyNNBCXYWGRAJYNQ-UHFFFAOYSA-N
MW400.48 g/mol
LogP6.23
Rot. Bonds7

About N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-4-butoxybenzamide

N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-4-butoxybenzamide (PubChem CID 2721112) has the molecular formula C25H24N2O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-4-butoxybenzamide.

Molecular Properties

Compound NameN-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-4-butoxybenzamide
PubChem CID2721112
Molecular FormulaC25H24N2O3
Molecular Weight400.48 g/mol
Exact Mass400.18
IUPAC NameN-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-4-butoxybenzamide
SMILESCCCCOc1ccc(C(=O)Nc2cccc(-c3nc4ccccc4o3)c2C)cc1
InChIInChI=1S/C25H24N2O3/c1-3-4-16-29-19-14-12-18(13-15-19)24(28)26-21-10-7-8-20(17(21)2)25-27-22-9-5-6-11-23(22)30-25/h5-15H,3-4,16H2,1-2H3,(H,26,28)
InChIKeyNNBCXYWGRAJYNQ-UHFFFAOYSA-N
XLogP6.23
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.48
LogP ≤ 56.23
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 N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-4-butoxybenzamide?
The IUPAC name of N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-4-butoxybenzamide (CID 2721112) is N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-4-butoxybenzamide.
What is the SMILES notation for N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-4-butoxybenzamide?
The canonical SMILES for N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-4-butoxybenzamide is CCCCOc1ccc(C(=O)Nc2cccc(-c3nc4ccccc4o3)c2C)cc1.
What is the InChIKey of N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-4-butoxybenzamide?
The InChIKey is NNBCXYWGRAJYNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O3/c1-3-4-16-29-19-14-12-18(13-15-19)24(28)26-21-10-7-8-20(17(21)2)25-27-22-9-5-6-11-23(22)30-25/h5-15H,3-4,16H2,1-2H3,(H,26,28).
What are the key properties of N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-4-butoxybenzamide?
N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-4-butoxybenzamide has a molecular weight of 400.48 g/mol, XLogP of 6.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-4-butoxybenzamide is sourced from PubChem (CID 2721112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).