3,5-ditert-butyl-4-methoxy-N-phenylbenzamide

C22H29NO2 — CID 86191390

IUPAC3,5-ditert-butyl-4-methoxy-N-phenylbenzamide
SMILESCOc1c(C(C)(C)C)cc(C(=O)Nc2ccccc2)cc1C(C)(C)C
InChIInChI=1S/C22H29NO2/c1-21(2,3)17-13-15(14-18(19(17)25-7)22(4,5)6)20(24)23-16-11-9-8-10-12-16/h8-14H,1-7H3,(H,23,24)
InChIKeyCTNOGJNMFTZYLW-UHFFFAOYSA-N
MW339.48 g/mol
LogP5.54
Rot. Bonds3

About 3,5-ditert-butyl-4-methoxy-N-phenylbenzamide

3,5-ditert-butyl-4-methoxy-N-phenylbenzamide (PubChem CID 86191390) has the molecular formula C22H29NO2 and a molecular weight of 339.48 g/mol. Its IUPAC name is 3,5-ditert-butyl-4-methoxy-N-phenylbenzamide.

Molecular Properties

Compound Name3,5-ditert-butyl-4-methoxy-N-phenylbenzamide
PubChem CID86191390
Molecular FormulaC22H29NO2
Molecular Weight339.48 g/mol
Exact Mass339.22
IUPAC Name3,5-ditert-butyl-4-methoxy-N-phenylbenzamide
SMILESCOc1c(C(C)(C)C)cc(C(=O)Nc2ccccc2)cc1C(C)(C)C
InChIInChI=1S/C22H29NO2/c1-21(2,3)17-13-15(14-18(19(17)25-7)22(4,5)6)20(24)23-16-11-9-8-10-12-16/h8-14H,1-7H3,(H,23,24)
InChIKeyCTNOGJNMFTZYLW-UHFFFAOYSA-N
XLogP5.54
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.48
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,5-ditert-butyl-4-methoxy-N-[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]benzamide
CID 25118291
2,6-ditert-butyl-N-phenylpyrylium-4-carboxamide perchlorate
CID 2751521
N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-3,4,5-trimethoxybenzamide
CID 5167403
4-[(3,5-ditert-butyl-4-pentoxybenzoyl)amino]benzoic acid
CID 24785721
3,4-dimethoxy-5-nitro-N-phenylbenzamide
CID 19743065
3,4,5-trimethoxy-N-[3-[(3,4,5-trimethoxybenzoyl)amino]phenyl]benzamide
CID 4578304
5-acetyl-1-N,3-N-diphenylbenzene-1,3-dicarboxamide
CID 144544324
[2,6-ditert-butyl-4-(3,5-ditert-butyl-4-methoxyphenyl)phenyl] benzoate
CID 58805696
3,4,5-trimethoxy-N-(4-phenyldiazenylphenyl)benzamide
CID 3504342
3,5-ditert-butyl-4-hydroxy-N-[4-[(4-hydroxyphenyl)carbamoyl]phenyl]benzamide
CID 54076657
[2,3-diacetyloxy-5-(phenylcarbamoyl)phenyl] acetate
CID 14793866
3-[(3,5-ditert-butyl-4-hydroxybenzoyl)amino]benzenesulfonic acid
CID 154377782

Frequently Asked Questions

What is the IUPAC name of 3,5-ditert-butyl-4-methoxy-N-phenylbenzamide?
The IUPAC name of 3,5-ditert-butyl-4-methoxy-N-phenylbenzamide (CID 86191390) is 3,5-ditert-butyl-4-methoxy-N-phenylbenzamide.
What is the SMILES notation for 3,5-ditert-butyl-4-methoxy-N-phenylbenzamide?
The canonical SMILES for 3,5-ditert-butyl-4-methoxy-N-phenylbenzamide is COc1c(C(C)(C)C)cc(C(=O)Nc2ccccc2)cc1C(C)(C)C.
What is the InChIKey of 3,5-ditert-butyl-4-methoxy-N-phenylbenzamide?
The InChIKey is CTNOGJNMFTZYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO2/c1-21(2,3)17-13-15(14-18(19(17)25-7)22(4,5)6)20(24)23-16-11-9-8-10-12-16/h8-14H,1-7H3,(H,23,24).
What are the key properties of 3,5-ditert-butyl-4-methoxy-N-phenylbenzamide?
3,5-ditert-butyl-4-methoxy-N-phenylbenzamide has a molecular weight of 339.48 g/mol, XLogP of 5.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-ditert-butyl-4-methoxy-N-phenylbenzamide is sourced from PubChem (CID 86191390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).