4-tert-butyl-N-[4-[(5-ethyl-1,3-benzoxazol-2-yl)methyl]phenyl]benzamide

C27H28N2O2 — CID 54857974

IUPAC4-tert-butyl-N-[4-[(5-ethyl-1,3-benzoxazol-2-yl)methyl]phenyl]benzamide
SMILESCCc1ccc2oc(Cc3ccc(NC(=O)c4ccc(C(C)(C)C)cc4)cc3)nc2c1
InChIInChI=1S/C27H28N2O2/c1-5-18-8-15-24-23(16-18)29-25(31-24)17-19-6-13-22(14-7-19)28-26(30)20-9-11-21(12-10-20)27(2,3)4/h6-16H,5,17H2,1-4H3,(H,28,30)
InChIKeyMIQZAXQFWMEIBS-UHFFFAOYSA-N
MW412.53 g/mol
LogP6.53
Rot. Bonds5

About 4-tert-butyl-N-[4-[(5-ethyl-1,3-benzoxazol-2-yl)methyl]phenyl]benzamide

4-tert-butyl-N-[4-[(5-ethyl-1,3-benzoxazol-2-yl)methyl]phenyl]benzamide (PubChem CID 54857974) has the molecular formula C27H28N2O2 and a molecular weight of 412.53 g/mol. Its IUPAC name is 4-tert-butyl-N-[4-[(5-ethyl-1,3-benzoxazol-2-yl)methyl]phenyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[4-[(5-ethyl-1,3-benzoxazol-2-yl)methyl]phenyl]benzamide
PubChem CID54857974
Molecular FormulaC27H28N2O2
Molecular Weight412.53 g/mol
Exact Mass412.22
IUPAC Name4-tert-butyl-N-[4-[(5-ethyl-1,3-benzoxazol-2-yl)methyl]phenyl]benzamide
SMILESCCc1ccc2oc(Cc3ccc(NC(=O)c4ccc(C(C)(C)C)cc4)cc3)nc2c1
InChIInChI=1S/C27H28N2O2/c1-5-18-8-15-24-23(16-18)29-25(31-24)17-19-6-13-22(14-7-19)28-26(30)20-9-11-21(12-10-20)27(2,3)4/h6-16H,5,17H2,1-4H3,(H,28,30)
InChIKeyMIQZAXQFWMEIBS-UHFFFAOYSA-N
XLogP6.53
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.53
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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-[4-(1,3-benzoxazol-2-ylmethyl)phenyl]-4-ethylbenzamide
CID 54857948
3-chloro-4-ethoxy-N-[4-[(5-ethyl-1,3-benzoxazol-2-yl)methyl]phenyl]benzamide
CID 54858294
N-[[4-[(5-ethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-4-methoxybenzamide
CID 54859298
4-tert-butyl-N-[[4-[(5,6-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]benzamide
CID 54859980
N-[4-[(5-ethyl-1,3-benzoxazol-2-yl)methyl]phenyl]-2-(4-methylphenoxy)acetamide
CID 54858611
4-tert-butyl-N-[5-(5-ethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]benzamide
CID 23733257
N-[[4-[(5-ethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-3-methoxybenzamide
CID 54859397
4-amino-N-(2-ethyl-1,3-benzoxazol-5-yl)benzamide
CID 60945682
N-(2-benzyl-1,3-benzoxazol-5-yl)-4-butoxybenzamide
CID 17163160
N-[4-[(5,6-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]-4-propan-2-yloxybenzamide
CID 54858364

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[4-[(5-ethyl-1,3-benzoxazol-2-yl)methyl]phenyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[4-[(5-ethyl-1,3-benzoxazol-2-yl)methyl]phenyl]benzamide (CID 54857974) is 4-tert-butyl-N-[4-[(5-ethyl-1,3-benzoxazol-2-yl)methyl]phenyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[4-[(5-ethyl-1,3-benzoxazol-2-yl)methyl]phenyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[4-[(5-ethyl-1,3-benzoxazol-2-yl)methyl]phenyl]benzamide is CCc1ccc2oc(Cc3ccc(NC(=O)c4ccc(C(C)(C)C)cc4)cc3)nc2c1.
What is the InChIKey of 4-tert-butyl-N-[4-[(5-ethyl-1,3-benzoxazol-2-yl)methyl]phenyl]benzamide?
The InChIKey is MIQZAXQFWMEIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O2/c1-5-18-8-15-24-23(16-18)29-25(31-24)17-19-6-13-22(14-7-19)28-26(30)20-9-11-21(12-10-20)27(2,3)4/h6-16H,5,17H2,1-4H3,(H,28,30).
What are the key properties of 4-tert-butyl-N-[4-[(5-ethyl-1,3-benzoxazol-2-yl)methyl]phenyl]benzamide?
4-tert-butyl-N-[4-[(5-ethyl-1,3-benzoxazol-2-yl)methyl]phenyl]benzamide has a molecular weight of 412.53 g/mol, XLogP of 6.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[4-[(5-ethyl-1,3-benzoxazol-2-yl)methyl]phenyl]benzamide is sourced from PubChem (CID 54857974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).