[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate

C19H24ClNO3 — CID 11916679

IUPAC[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
SMILESCc1cc(C)c(NC(=O)COC(=O)C[C@@H]2C[C@H]3CC[C@@H]2C3)c(Cl)c1
InChIInChI=1S/C19H24ClNO3/c1-11-5-12(2)19(16(20)6-11)21-17(22)10-24-18(23)9-15-8-13-3-4-14(15)7-13/h5-6,13-15H,3-4,7-10H2,1-2H3,(H,21,22)/t13-,14+,15-/m0/s1
InChIKeyVRMKWBWGHNGFTF-ZNMIVQPWSA-N
MW349.86 g/mol
LogP4.26
Rot. Bonds5

About [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate

[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate (PubChem CID 11916679) has the molecular formula C19H24ClNO3 and a molecular weight of 349.86 g/mol. Its IUPAC name is [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate.

Molecular Properties

Compound Name[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
PubChem CID11916679
Molecular FormulaC19H24ClNO3
Molecular Weight349.86 g/mol
Exact Mass349.14
IUPAC Name[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
SMILESCc1cc(C)c(NC(=O)COC(=O)C[C@@H]2C[C@H]3CC[C@@H]2C3)c(Cl)c1
InChIInChI=1S/C19H24ClNO3/c1-11-5-12(2)19(16(20)6-11)21-17(22)10-24-18(23)9-15-8-13-3-4-14(15)7-13/h5-6,13-15H,3-4,7-10H2,1-2H3,(H,21,22)/t13-,14+,15-/m0/s1
InChIKeyVRMKWBWGHNGFTF-ZNMIVQPWSA-N
XLogP4.26
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.86
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-bicyclo[2.2.1]heptanyl)-N-(2-chloro-4,6-dimethylphenyl)acetamide
CID 42908083
[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11916843
[2-(2,6-dichloro-4-sulfamoylanilino)-2-oxoethyl] 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 98300681
2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 11914356
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 18556508
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11916628
[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 18555932
[2-(3,4-dichloroanilino)-2-oxoethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 18556660
[2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 55467611
[2-(2,5-dichloroanilino)-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11916816
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11932970
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 50935603

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate?
The IUPAC name of [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate (CID 11916679) is [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate.
What is the SMILES notation for [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate?
The canonical SMILES for [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate is Cc1cc(C)c(NC(=O)COC(=O)C[C@@H]2C[C@H]3CC[C@@H]2C3)c(Cl)c1.
What is the InChIKey of [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate?
The InChIKey is VRMKWBWGHNGFTF-ZNMIVQPWSA-N. The full InChI is InChI=1S/C19H24ClNO3/c1-11-5-12(2)19(16(20)6-11)21-17(22)10-24-18(23)9-15-8-13-3-4-14(15)7-13/h5-6,13-15H,3-4,7-10H2,1-2H3,(H,21,22)/t13-,14+,15-/m0/s1.
What are the key properties of [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate?
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate has a molecular weight of 349.86 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate is sourced from PubChem (CID 11916679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).