2-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-N-(3-chloro-2-methylphenyl)acetamide

C16H22ClN3O — CID 102681522

IUPAC2-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-N-(3-chloro-2-methylphenyl)acetamide
SMILESCc1c(Cl)cccc1NC(=O)CN1CCCC2CNCC21
InChIInChI=1S/C16H22ClN3O/c1-11-13(17)5-2-6-14(11)19-16(21)10-20-7-3-4-12-8-18-9-15(12)20/h2,5-6,12,15,18H,3-4,7-10H2,1H3,(H,19,21)
InChIKeyQNOCOZGSOQYLTM-UHFFFAOYSA-N
MW307.82 g/mol
LogP2.27
Rot. Bonds3

About 2-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-N-(3-chloro-2-methylphenyl)acetamide

2-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-N-(3-chloro-2-methylphenyl)acetamide (PubChem CID 102681522) has the molecular formula C16H22ClN3O and a molecular weight of 307.82 g/mol. Its IUPAC name is 2-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-N-(3-chloro-2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-N-(3-chloro-2-methylphenyl)acetamide
PubChem CID102681522
Molecular FormulaC16H22ClN3O
Molecular Weight307.82 g/mol
Exact Mass307.15
IUPAC Name2-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-N-(3-chloro-2-methylphenyl)acetamide
SMILESCc1c(Cl)cccc1NC(=O)CN1CCCC2CNCC21
InChIInChI=1S/C16H22ClN3O/c1-11-13(17)5-2-6-14(11)19-16(21)10-20-7-3-4-12-8-18-9-15(12)20/h2,5-6,12,15,18H,3-4,7-10H2,1H3,(H,19,21)
InChIKeyQNOCOZGSOQYLTM-UHFFFAOYSA-N
XLogP2.27
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.82
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-N-(3-chlorophenyl)acetamide
CID 102681612
2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(2,3-dimethylphenyl)acetamide
CID 11930966
N-(3-chloro-2-methylphenyl)-2-[2-(methylaminomethyl)pyrrolidin-1-yl]acetamide;hydrochloride
CID 119928402
1-[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119908495
1-[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-N-(3,5-dichlorophenyl)pyrrolidine-2-carboxamide
CID 46406070
2-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-N-(3-cyanophenyl)acetamide
CID 102681426
N-(3-chloro-2-methylphenyl)-2-[[2-(2-thiophen-2-ylpyrrolidin-1-yl)acetyl]amino]acetamide
CID 18197577
2-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-N'-acetylacetohydrazide
CID 102681798
(2R)-1-[3-(3-chloro-2-methylanilino)-3-oxopropyl]pyrrolidine-2-carboxamide
CID 91836434
N-(3-chloro-2-methylphenyl)-2-[4-(hydroxymethyl)piperidin-1-yl]acetamide
CID 47279950
N-(3-chloro-2-methylphenyl)-2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]acetamide
CID 79419846
2-[azetidin-3-yl(methyl)amino]-N-(3-chloro-2-methylphenyl)acetamide
CID 66186198

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-N-(3-chloro-2-methylphenyl)acetamide?
The IUPAC name of 2-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-N-(3-chloro-2-methylphenyl)acetamide (CID 102681522) is 2-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-N-(3-chloro-2-methylphenyl)acetamide.
What is the SMILES notation for 2-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-N-(3-chloro-2-methylphenyl)acetamide?
The canonical SMILES for 2-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-N-(3-chloro-2-methylphenyl)acetamide is Cc1c(Cl)cccc1NC(=O)CN1CCCC2CNCC21.
What is the InChIKey of 2-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-N-(3-chloro-2-methylphenyl)acetamide?
The InChIKey is QNOCOZGSOQYLTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O/c1-11-13(17)5-2-6-14(11)19-16(21)10-20-7-3-4-12-8-18-9-15(12)20/h2,5-6,12,15,18H,3-4,7-10H2,1H3,(H,19,21).
What are the key properties of 2-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-N-(3-chloro-2-methylphenyl)acetamide?
2-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-N-(3-chloro-2-methylphenyl)acetamide has a molecular weight of 307.82 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-N-(3-chloro-2-methylphenyl)acetamide is sourced from PubChem (CID 102681522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).