N-[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]benzamide

C17H23NO — CID 1230918

IUPACN-[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]benzamide
SMILESC[C@H]1[C@H](NC(=O)c2ccccc2)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C17H23NO/c1-11-14-9-13(17(14,2)3)10-15(11)18-16(19)12-7-5-4-6-8-12/h4-8,11,13-15H,9-10H2,1-3H3,(H,18,19)/t11-,13-,14+,15-/m1/s1
InChIKeyUYWLHAPTZKHACA-REBRKWNGSA-N
MW257.38 g/mol
LogP3.49
Rot. Bonds2

About N-[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]benzamide

N-[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]benzamide (PubChem CID 1230918) has the molecular formula C17H23NO and a molecular weight of 257.38 g/mol. Its IUPAC name is N-[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]benzamide.

Molecular Properties

Compound NameN-[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]benzamide
PubChem CID1230918
Molecular FormulaC17H23NO
Molecular Weight257.38 g/mol
Exact Mass257.18
IUPAC NameN-[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]benzamide
SMILESC[C@H]1[C@H](NC(=O)c2ccccc2)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C17H23NO/c1-11-14-9-13(17(14,2)3)10-15(11)18-16(19)12-7-5-4-6-8-12/h4-8,11,13-15H,9-10H2,1-3H3,(H,18,19)/t11-,13-,14+,15-/m1/s1
InChIKeyUYWLHAPTZKHACA-REBRKWNGSA-N
XLogP3.49
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-(1,1-Dimethylethyl)-N-(phenylmethyl)benzamide
CID 809338
4-Tert-butyl-N-(2-phenylethyl)benzamide
CID 809340
3-methyl-N-(2-phenylethyl)benzamide
CID 723531
N-benzhydrylbenzamide
CID 219160
N-(3,3-diphenylpropyl)benzamide
CID 1220236
Substituted Benzamide Derivative, 2
CID 44236114
Sdccggsk-0000288.P001
CID 44578255
N-[(4S)-4,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]benzamide
CID 11840103
N-Cyclohexyl-4-methylbenzamide
CID 228684
4-isopropyl-N-(3-phenylpropyl)benzamide
CID 2169905
Epipachysamine D
CID 10433924
MK-0434
CID 131705

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]benzamide?
The IUPAC name of N-[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]benzamide (CID 1230918) is N-[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]benzamide.
What is the SMILES notation for N-[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]benzamide?
The canonical SMILES for N-[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]benzamide is C[C@H]1[C@H](NC(=O)c2ccccc2)C[C@H]2C[C@@H]1C2(C)C.
What is the InChIKey of N-[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]benzamide?
The InChIKey is UYWLHAPTZKHACA-REBRKWNGSA-N. The full InChI is InChI=1S/C17H23NO/c1-11-14-9-13(17(14,2)3)10-15(11)18-16(19)12-7-5-4-6-8-12/h4-8,11,13-15H,9-10H2,1-3H3,(H,18,19)/t11-,13-,14+,15-/m1/s1.
What are the key properties of N-[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]benzamide?
N-[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]benzamide has a molecular weight of 257.38 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]benzamide is sourced from PubChem (CID 1230918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).