2-[4-[[(3R)-3-acetamidopyrrolidin-1-yl]methyl]-2-chloro-6-methoxyphenoxy]acetamide

C16H22ClN3O4 — CID 99955086

IUPAC2-[4-[[(3R)-3-acetamidopyrrolidin-1-yl]methyl]-2-chloro-6-methoxyphenoxy]acetamide
SMILESCOc1cc(CN2CC[C@@H](NC(C)=O)C2)cc(Cl)c1OCC(N)=O
InChIInChI=1S/C16H22ClN3O4/c1-10(21)19-12-3-4-20(8-12)7-11-5-13(17)16(14(6-11)23-2)24-9-15(18)22/h5-6,12H,3-4,7-9H2,1-2H3,(H2,18,22)(H,19,21)/t12-/m1/s1
InChIKeyIKKKJCBNPOKDOG-GFCCVEGCSA-N
MW355.82 g/mol
LogP0.92
Rot. Bonds7

About 2-[4-[[(3R)-3-acetamidopyrrolidin-1-yl]methyl]-2-chloro-6-methoxyphenoxy]acetamide

2-[4-[[(3R)-3-acetamidopyrrolidin-1-yl]methyl]-2-chloro-6-methoxyphenoxy]acetamide (PubChem CID 99955086) has the molecular formula C16H22ClN3O4 and a molecular weight of 355.82 g/mol. Its IUPAC name is 2-[4-[[(3R)-3-acetamidopyrrolidin-1-yl]methyl]-2-chloro-6-methoxyphenoxy]acetamide.

Molecular Properties

Compound Name2-[4-[[(3R)-3-acetamidopyrrolidin-1-yl]methyl]-2-chloro-6-methoxyphenoxy]acetamide
PubChem CID99955086
Molecular FormulaC16H22ClN3O4
Molecular Weight355.82 g/mol
Exact Mass355.13
IUPAC Name2-[4-[[(3R)-3-acetamidopyrrolidin-1-yl]methyl]-2-chloro-6-methoxyphenoxy]acetamide
SMILESCOc1cc(CN2CC[C@@H](NC(C)=O)C2)cc(Cl)c1OCC(N)=O
InChIInChI=1S/C16H22ClN3O4/c1-10(21)19-12-3-4-20(8-12)7-11-5-13(17)16(14(6-11)23-2)24-9-15(18)22/h5-6,12H,3-4,7-9H2,1-2H3,(H2,18,22)(H,19,21)/t12-/m1/s1
InChIKeyIKKKJCBNPOKDOG-GFCCVEGCSA-N
XLogP0.92
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.82
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(3-aminoazetidin-1-yl)methyl]-2-chloro-6-methoxyphenoxy]acetamide
CID 65244504
2-[2-chloro-6-methoxy-4-[[(3S)-3-(methoxymethyl)piperidin-1-yl]methyl]phenoxy]acetamide
CID 97159418
2-[4-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-2-chloro-6-methoxyphenoxy]acetamide;hydrochloride
CID 120660894
2-[2-chloro-4-[(cyclopropylamino)methyl]-6-methoxyphenoxy]acetamide
CID 4720907
2-[2-chloro-6-methoxy-4-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]phenoxy]acetamide
CID 119163902
2-[2-chloro-6-methoxy-4-[[(1-methylpiperidin-4-yl)methylamino]methyl]phenoxy]acetamide
CID 119122825
2-[2-chloro-4-[(cyclobutylmethylamino)methyl]-6-methoxyphenoxy]acetamide
CID 43298481
[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methyl-methylazanium chloride
CID 44665968
2-[4-[(1-adamantylamino)methyl]-2-chloro-6-methoxyphenoxy]acetamide chloride
CID 21233301
2-[[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methylamino]-N-methylacetamide
CID 43214903
2-[2-chloro-4-[(cyclopropylamino)methyl]-6-ethoxyphenoxy]acetamide
CID 4720829
N-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl]acetamide
CID 171334193

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3R)-3-acetamidopyrrolidin-1-yl]methyl]-2-chloro-6-methoxyphenoxy]acetamide?
The IUPAC name of 2-[4-[[(3R)-3-acetamidopyrrolidin-1-yl]methyl]-2-chloro-6-methoxyphenoxy]acetamide (CID 99955086) is 2-[4-[[(3R)-3-acetamidopyrrolidin-1-yl]methyl]-2-chloro-6-methoxyphenoxy]acetamide.
What is the SMILES notation for 2-[4-[[(3R)-3-acetamidopyrrolidin-1-yl]methyl]-2-chloro-6-methoxyphenoxy]acetamide?
The canonical SMILES for 2-[4-[[(3R)-3-acetamidopyrrolidin-1-yl]methyl]-2-chloro-6-methoxyphenoxy]acetamide is COc1cc(CN2CC[C@@H](NC(C)=O)C2)cc(Cl)c1OCC(N)=O.
What is the InChIKey of 2-[4-[[(3R)-3-acetamidopyrrolidin-1-yl]methyl]-2-chloro-6-methoxyphenoxy]acetamide?
The InChIKey is IKKKJCBNPOKDOG-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H22ClN3O4/c1-10(21)19-12-3-4-20(8-12)7-11-5-13(17)16(14(6-11)23-2)24-9-15(18)22/h5-6,12H,3-4,7-9H2,1-2H3,(H2,18,22)(H,19,21)/t12-/m1/s1.
What are the key properties of 2-[4-[[(3R)-3-acetamidopyrrolidin-1-yl]methyl]-2-chloro-6-methoxyphenoxy]acetamide?
2-[4-[[(3R)-3-acetamidopyrrolidin-1-yl]methyl]-2-chloro-6-methoxyphenoxy]acetamide has a molecular weight of 355.82 g/mol, XLogP of 0.92, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(3R)-3-acetamidopyrrolidin-1-yl]methyl]-2-chloro-6-methoxyphenoxy]acetamide is sourced from PubChem (CID 99955086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).