N-[4-[(5,6-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]-4-propan-2-yloxybenzamide

C26H26N2O3 — CID 54858364

IUPACN-[4-[(5,6-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]-4-propan-2-yloxybenzamide
SMILESCc1cc2nc(Cc3ccc(NC(=O)c4ccc(OC(C)C)cc4)cc3)oc2cc1C
InChIInChI=1S/C26H26N2O3/c1-16(2)30-22-11-7-20(8-12-22)26(29)27-21-9-5-19(6-10-21)15-25-28-23-13-17(3)18(4)14-24(23)31-25/h5-14,16H,15H2,1-4H3,(H,27,29)
InChIKeyGTFBTIRSGUSGFH-UHFFFAOYSA-N
MW414.51 g/mol
LogP6.07
Rot. Bonds6

About N-[4-[(5,6-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]-4-propan-2-yloxybenzamide

N-[4-[(5,6-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]-4-propan-2-yloxybenzamide (PubChem CID 54858364) has the molecular formula C26H26N2O3 and a molecular weight of 414.51 g/mol. Its IUPAC name is N-[4-[(5,6-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]-4-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[4-[(5,6-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]-4-propan-2-yloxybenzamide
PubChem CID54858364
Molecular FormulaC26H26N2O3
Molecular Weight414.51 g/mol
Exact Mass414.19
IUPAC NameN-[4-[(5,6-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]-4-propan-2-yloxybenzamide
SMILESCc1cc2nc(Cc3ccc(NC(=O)c4ccc(OC(C)C)cc4)cc3)oc2cc1C
InChIInChI=1S/C26H26N2O3/c1-16(2)30-22-11-7-20(8-12-22)26(29)27-21-9-5-19(6-10-21)15-25-28-23-13-17(3)18(4)14-24(23)31-25/h5-14,16H,15H2,1-4H3,(H,27,29)
InChIKeyGTFBTIRSGUSGFH-UHFFFAOYSA-N
XLogP6.07
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.51
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[(5,6-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]-3,4,5-trimethoxybenzamide
CID 54858591
4-tert-butyl-N-[[4-[(5,6-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]benzamide
CID 54859980
4-ethyl-N-[4-[(5-methyl-1,3-benzoxazol-2-yl)methyl]phenyl]benzamide
CID 54857949
4-ethyl-N-[4-[(5-propan-2-yl-1,3-benzoxazol-2-yl)methyl]phenyl]benzamide
CID 54857952
N-(2-benzyl-1,3-benzoxazol-5-yl)-4-(2-methylpropoxy)benzamide
CID 17163233
4-tert-butyl-N-[4-[(5-ethyl-1,3-benzoxazol-2-yl)methyl]phenyl]benzamide
CID 54857974
N-[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-propan-2-yloxybenzamide
CID 16917902
N-[4-(1,3-benzoxazol-2-ylmethyl)phenyl]-4-ethylbenzamide
CID 54857948
N-(2-benzyl-1,3-benzoxazol-5-yl)-4-butoxybenzamide
CID 17163160
3-chloro-N-[[4-[(5,6-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]benzamide
CID 54859964
N-[4-(1,3-benzoxazol-2-ylmethyl)phenyl]-3,5-dimethoxybenzamide
CID 54858624
2-(2-chlorophenoxy)-N-[4-[(5,6-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]acetamide
CID 54859022

Frequently Asked Questions

What is the IUPAC name of N-[4-[(5,6-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]-4-propan-2-yloxybenzamide?
The IUPAC name of N-[4-[(5,6-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]-4-propan-2-yloxybenzamide (CID 54858364) is N-[4-[(5,6-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]-4-propan-2-yloxybenzamide.
What is the SMILES notation for N-[4-[(5,6-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]-4-propan-2-yloxybenzamide?
The canonical SMILES for N-[4-[(5,6-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]-4-propan-2-yloxybenzamide is Cc1cc2nc(Cc3ccc(NC(=O)c4ccc(OC(C)C)cc4)cc3)oc2cc1C.
What is the InChIKey of N-[4-[(5,6-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]-4-propan-2-yloxybenzamide?
The InChIKey is GTFBTIRSGUSGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O3/c1-16(2)30-22-11-7-20(8-12-22)26(29)27-21-9-5-19(6-10-21)15-25-28-23-13-17(3)18(4)14-24(23)31-25/h5-14,16H,15H2,1-4H3,(H,27,29).
What are the key properties of N-[4-[(5,6-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]-4-propan-2-yloxybenzamide?
N-[4-[(5,6-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]-4-propan-2-yloxybenzamide has a molecular weight of 414.51 g/mol, XLogP of 6.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(5,6-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]-4-propan-2-yloxybenzamide is sourced from PubChem (CID 54858364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).