(2S,4R)-4-[[2-(5-chloro-6-methyl-1-benzofuran-3-yl)acetyl]amino]-N,1-dimethylpyrrolidine-2-carboxamide

C18H22ClN3O3 — CID 72869787

IUPAC(2S,4R)-4-[[2-(5-chloro-6-methyl-1-benzofuran-3-yl)acetyl]amino]-N,1-dimethylpyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@@H](NC(=O)Cc2coc3cc(C)c(Cl)cc23)CN1C
InChIInChI=1S/C18H22ClN3O3/c1-10-4-16-13(7-14(10)19)11(9-25-16)5-17(23)21-12-6-15(18(24)20-2)22(3)8-12/h4,7,9,12,15H,5-6,8H2,1-3H3,(H,20,24)(H,21,23)/t12-,15+/m1/s1
InChIKeyCFSBJDCWVCUSQK-DOMZBBRYSA-N
MW363.85 g/mol
LogP1.87
Rot. Bonds4

About (2S,4R)-4-[[2-(5-chloro-6-methyl-1-benzofuran-3-yl)acetyl]amino]-N,1-dimethylpyrrolidine-2-carboxamide

(2S,4R)-4-[[2-(5-chloro-6-methyl-1-benzofuran-3-yl)acetyl]amino]-N,1-dimethylpyrrolidine-2-carboxamide (PubChem CID 72869787) has the molecular formula C18H22ClN3O3 and a molecular weight of 363.85 g/mol. Its IUPAC name is (2S,4R)-4-[[2-(5-chloro-6-methyl-1-benzofuran-3-yl)acetyl]amino]-N,1-dimethylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-[[2-(5-chloro-6-methyl-1-benzofuran-3-yl)acetyl]amino]-N,1-dimethylpyrrolidine-2-carboxamide
PubChem CID72869787
Molecular FormulaC18H22ClN3O3
Molecular Weight363.85 g/mol
Exact Mass363.13
IUPAC Name(2S,4R)-4-[[2-(5-chloro-6-methyl-1-benzofuran-3-yl)acetyl]amino]-N,1-dimethylpyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@@H](NC(=O)Cc2coc3cc(C)c(Cl)cc23)CN1C
InChIInChI=1S/C18H22ClN3O3/c1-10-4-16-13(7-14(10)19)11(9-25-16)5-17(23)21-12-6-15(18(24)20-2)22(3)8-12/h4,7,9,12,15H,5-6,8H2,1-3H3,(H,20,24)(H,21,23)/t12-,15+/m1/s1
InChIKeyCFSBJDCWVCUSQK-DOMZBBRYSA-N
XLogP1.87
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.85
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5-chloro-6-methyl-1-benzofuran-3-yl)-N-(3-morpholin-4-ylpropyl)acetamide
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CID 131938136
N'-[2-(5-chloro-6-methyl-1-benzofuran-3-yl)acetyl]-2-fluorobenzohydrazide
CID 18872065
N-[(2R)-butan-2-yl]-2-(5-chloro-6-methyl-1-benzofuran-3-yl)acetamide
CID 7393915
2-(5-chloro-6-methyl-1-benzofuran-3-yl)-N-[2-(triazol-1-yl)ethyl]acetamide
CID 122571090
2-(5-chloro-6-methyl-1-benzofuran-3-yl)-N,N-dimethylacetamide
CID 2986395
N-(4-aminocyclohexyl)-2-(5,6-dimethyl-1-benzofuran-3-yl)acetamide;hydrochloride
CID 119474919
2-(5,6-dimethyl-1-benzofuran-3-yl)-N-piperidin-4-ylacetamide;hydrochloride
CID 119386294
N-(3-acetylphenyl)-2-(5-chloro-6-methyl-1-benzofuran-3-yl)acetamide
CID 2990500
2-(5,6-dimethyl-1-benzofuran-3-yl)-N-[(6R)-2-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]acetamide
CID 95137075
2-(5-chloro-6-methyl-1-benzofuran-3-yl)-1-[4-(1,2-dihydroxyethyl)piperidin-1-yl]ethanone
CID 137339572
N-[(1R,4S,7S,9R,13S,16S,19R)-13-benzyl-16-[(1R)-1-hydroxyethyl]-4-methyl-3,6,12,15,18-pentaoxo-2,5,11,14,17-pentazatricyclo[17.3.0.07,11]docosan-9-yl]-2-(5-chloro-6-methyl-1-benzofuran-3-yl)acetamide
CID 131911403

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[[2-(5-chloro-6-methyl-1-benzofuran-3-yl)acetyl]amino]-N,1-dimethylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-[[2-(5-chloro-6-methyl-1-benzofuran-3-yl)acetyl]amino]-N,1-dimethylpyrrolidine-2-carboxamide (CID 72869787) is (2S,4R)-4-[[2-(5-chloro-6-methyl-1-benzofuran-3-yl)acetyl]amino]-N,1-dimethylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-[[2-(5-chloro-6-methyl-1-benzofuran-3-yl)acetyl]amino]-N,1-dimethylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-[[2-(5-chloro-6-methyl-1-benzofuran-3-yl)acetyl]amino]-N,1-dimethylpyrrolidine-2-carboxamide is CNC(=O)[C@@H]1C[C@@H](NC(=O)Cc2coc3cc(C)c(Cl)cc23)CN1C.
What is the InChIKey of (2S,4R)-4-[[2-(5-chloro-6-methyl-1-benzofuran-3-yl)acetyl]amino]-N,1-dimethylpyrrolidine-2-carboxamide?
The InChIKey is CFSBJDCWVCUSQK-DOMZBBRYSA-N. The full InChI is InChI=1S/C18H22ClN3O3/c1-10-4-16-13(7-14(10)19)11(9-25-16)5-17(23)21-12-6-15(18(24)20-2)22(3)8-12/h4,7,9,12,15H,5-6,8H2,1-3H3,(H,20,24)(H,21,23)/t12-,15+/m1/s1.
What are the key properties of (2S,4R)-4-[[2-(5-chloro-6-methyl-1-benzofuran-3-yl)acetyl]amino]-N,1-dimethylpyrrolidine-2-carboxamide?
(2S,4R)-4-[[2-(5-chloro-6-methyl-1-benzofuran-3-yl)acetyl]amino]-N,1-dimethylpyrrolidine-2-carboxamide has a molecular weight of 363.85 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[[2-(5-chloro-6-methyl-1-benzofuran-3-yl)acetyl]amino]-N,1-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 72869787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).