N-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]-3-(2-methylpropoxy)benzamide

C26H26N2O5 — CID 17128533

IUPACN-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]-3-(2-methylpropoxy)benzamide
SMILESCOc1ccc(-c2nc3cc(NC(=O)c4cccc(OCC(C)C)c4)ccc3o2)cc1OC
InChIInChI=1S/C26H26N2O5/c1-16(2)15-32-20-7-5-6-17(12-20)25(29)27-19-9-11-22-21(14-19)28-26(33-22)18-8-10-23(30-3)24(13-18)31-4/h5-14,16H,15H2,1-4H3,(H,27,29)
InChIKeyWZIVTSXOEXGPNI-UHFFFAOYSA-N
MW446.50 g/mol
LogP5.80
Rot. Bonds8

About N-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]-3-(2-methylpropoxy)benzamide

N-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]-3-(2-methylpropoxy)benzamide (PubChem CID 17128533) has the molecular formula C26H26N2O5 and a molecular weight of 446.50 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]-3-(2-methylpropoxy)benzamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]-3-(2-methylpropoxy)benzamide
PubChem CID17128533
Molecular FormulaC26H26N2O5
Molecular Weight446.50 g/mol
Exact Mass446.18
IUPAC NameN-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]-3-(2-methylpropoxy)benzamide
SMILESCOc1ccc(-c2nc3cc(NC(=O)c4cccc(OCC(C)C)c4)ccc3o2)cc1OC
InChIInChI=1S/C26H26N2O5/c1-16(2)15-32-20-7-5-6-17(12-20)25(29)27-19-9-11-22-21(14-19)28-26(33-22)18-8-10-23(30-3)24(13-18)31-4/h5-14,16H,15H2,1-4H3,(H,27,29)
InChIKeyWZIVTSXOEXGPNI-UHFFFAOYSA-N
XLogP5.80
TPSA82.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.50
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2-methylpropoxy)-N-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 17163393
N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]-4-(2-methylpropoxy)benzamide
CID 1015710
N-[4-[5-[(3,4-dimethoxybenzoyl)amino]-1,3-benzoxazol-2-yl]phenyl]-3,4-dimethoxybenzamide
CID 53356241
N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]-3-ethoxybenzamide
CID 3400845
3-ethoxy-N-[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 17127526
N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-3-(2-methylpropoxy)benzamide
CID 46424527
N-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]-2-phenoxyacetamide
CID 17128537
N-[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]-4-(2-methylpropoxy)benzamide
CID 3969096
N-(2-phenyl-1,3-benzoxazol-5-yl)-3-propan-2-yloxybenzamide
CID 15997458
N-[[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 28873701
N-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]-2-methoxy-3-methylbenzamide
CID 17128462
N-[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-3,4-dimethoxybenzamide
CID 92847447

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]-3-(2-methylpropoxy)benzamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]-3-(2-methylpropoxy)benzamide (CID 17128533) is N-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]-3-(2-methylpropoxy)benzamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]-3-(2-methylpropoxy)benzamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]-3-(2-methylpropoxy)benzamide is COc1ccc(-c2nc3cc(NC(=O)c4cccc(OCC(C)C)c4)ccc3o2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]-3-(2-methylpropoxy)benzamide?
The InChIKey is WZIVTSXOEXGPNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O5/c1-16(2)15-32-20-7-5-6-17(12-20)25(29)27-19-9-11-22-21(14-19)28-26(33-22)18-8-10-23(30-3)24(13-18)31-4/h5-14,16H,15H2,1-4H3,(H,27,29).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]-3-(2-methylpropoxy)benzamide?
N-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]-3-(2-methylpropoxy)benzamide has a molecular weight of 446.50 g/mol, XLogP of 5.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]-3-(2-methylpropoxy)benzamide is sourced from PubChem (CID 17128533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).