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

C17H22ClNO — CID 10779957

IUPAC2-chloro-N-[(1R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]benzamide
SMILESCC1C(NC(=O)c2ccccc2Cl)C[C@@H]2C[C@H]1C2(C)C
InChIInChI=1S/C17H22ClNO/c1-10-13-8-11(17(13,2)3)9-15(10)19-16(20)12-6-4-5-7-14(12)18/h4-7,10-11,13,15H,8-9H2,1-3H3,(H,19,20)/t10?,11-,13+,15?/m0/s1
InChIKeyPMOTVTMBNGLABI-MLSPROAXSA-N
MW291.82 g/mol
LogP4.14
Rot. Bonds2

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

2-chloro-N-[(1R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]benzamide (PubChem CID 10779957) has the molecular formula C17H22ClNO and a molecular weight of 291.82 g/mol. Its IUPAC name is 2-chloro-N-[(1R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(1R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]benzamide
PubChem CID10779957
Molecular FormulaC17H22ClNO
Molecular Weight291.82 g/mol
Exact Mass291.14
IUPAC Name2-chloro-N-[(1R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]benzamide
SMILESCC1C(NC(=O)c2ccccc2Cl)C[C@@H]2C[C@H]1C2(C)C
InChIInChI=1S/C17H22ClNO/c1-10-13-8-11(17(13,2)3)9-15(10)19-16(20)12-6-4-5-7-14(12)18/h4-7,10-11,13,15H,8-9H2,1-3H3,(H,19,20)/t10?,11-,13+,15?/m0/s1
InChIKeyPMOTVTMBNGLABI-MLSPROAXSA-N
XLogP4.14
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.82
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]benzamide
CID 1230918
1-[(1S)-1-phenylethyl]-3-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]urea
CID 44759786
[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]urea
CID 130949408
2-(4-chlorophenyl)-1-[(3-fluorophenyl)methyl]-3-oxo-N-[(2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyrazole-4-carboxamide
CID 71212843
2-(2-aminophenyl)-N-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)-1,3-oxazole-4-carboxamide
CID 3809103
2-chloro-N-[(1R,2R,3R)-2,3-dihydroxycyclopentyl]benzamide
CID 110125116
2-chloro-N-[(1R,2R,3R)-2-hydroxy-3-methoxycyclopentyl]benzamide
CID 110125150
trans-(1R,3R)-3-[(2-chlorobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 97318284
1-tert-butyl-N-[4-chloro-3-[[(1R,2R,3R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]phenyl]-5-(4-fluorophenyl)pyrazole-4-carboxamide
CID 143452336
N-(2-aminocyclopentyl)-2-chlorobenzamide
CID 63251263
2-chloro-N-cyclopentylbenzamide
CID 669043
2-chloro-N-[(1S,2S)-2-[(5-methyl-2-pyridinyl)amino]cyclopentyl]benzamide
CID 118317099

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]benzamide?
The IUPAC name of 2-chloro-N-[(1R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]benzamide (CID 10779957) is 2-chloro-N-[(1R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]benzamide.
What is the SMILES notation for 2-chloro-N-[(1R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]benzamide?
The canonical SMILES for 2-chloro-N-[(1R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]benzamide is CC1C(NC(=O)c2ccccc2Cl)C[C@@H]2C[C@H]1C2(C)C.
What is the InChIKey of 2-chloro-N-[(1R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]benzamide?
The InChIKey is PMOTVTMBNGLABI-MLSPROAXSA-N. The full InChI is InChI=1S/C17H22ClNO/c1-10-13-8-11(17(13,2)3)9-15(10)19-16(20)12-6-4-5-7-14(12)18/h4-7,10-11,13,15H,8-9H2,1-3H3,(H,19,20)/t10?,11-,13+,15?/m0/s1.
What are the key properties of 2-chloro-N-[(1R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]benzamide?
2-chloro-N-[(1R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]benzamide has a molecular weight of 291.82 g/mol, XLogP of 4.14, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]benzamide is sourced from PubChem (CID 10779957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).