2-(2-methoxyphenyl)-1-[(3R)-3-pyrrolidin-1-ylazepan-1-yl]ethanone

C19H28N2O2 — CID 95616147

IUPAC2-(2-methoxyphenyl)-1-[(3R)-3-pyrrolidin-1-ylazepan-1-yl]ethanone
SMILESCOc1ccccc1CC(=O)N1CCCC[C@@H](N2CCCC2)C1
InChIInChI=1S/C19H28N2O2/c1-23-18-10-3-2-8-16(18)14-19(22)21-13-5-4-9-17(15-21)20-11-6-7-12-20/h2-3,8,10,17H,4-7,9,11-15H2,1H3/t17-/m1/s1
InChIKeyMJNZTRUOAPEIOU-QGZVFWFLSA-N
MW316.44 g/mol
LogP2.71
Rot. Bonds4

About 2-(2-methoxyphenyl)-1-[(3R)-3-pyrrolidin-1-ylazepan-1-yl]ethanone

2-(2-methoxyphenyl)-1-[(3R)-3-pyrrolidin-1-ylazepan-1-yl]ethanone (PubChem CID 95616147) has the molecular formula C19H28N2O2 and a molecular weight of 316.44 g/mol. Its IUPAC name is 2-(2-methoxyphenyl)-1-[(3R)-3-pyrrolidin-1-ylazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-methoxyphenyl)-1-[(3R)-3-pyrrolidin-1-ylazepan-1-yl]ethanone
PubChem CID95616147
Molecular FormulaC19H28N2O2
Molecular Weight316.44 g/mol
Exact Mass316.22
IUPAC Name2-(2-methoxyphenyl)-1-[(3R)-3-pyrrolidin-1-ylazepan-1-yl]ethanone
SMILESCOc1ccccc1CC(=O)N1CCCC[C@@H](N2CCCC2)C1
InChIInChI=1S/C19H28N2O2/c1-23-18-10-3-2-8-16(18)14-19(22)21-13-5-4-9-17(15-21)20-11-6-7-12-20/h2-3,8,10,17H,4-7,9,11-15H2,1H3/t17-/m1/s1
InChIKeyMJNZTRUOAPEIOU-QGZVFWFLSA-N
XLogP2.71
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-methoxyphenyl)-1-[(3S)-3-pyrrolidin-1-ylazepan-1-yl]ethanone
CID 95616146
ethyl 4-[1-[2-(2-methoxyphenyl)acetyl]piperidin-3-yl]piperazine-1-carboxylate
CID 45209996
2-(2-methoxyphenyl)-1-[3-(4-methoxyphenyl)azepan-1-yl]ethanone
CID 121147128
1-[(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 95736870
1-[(3S)-3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 95978642
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 81469940
1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-2-(2-methoxyphenyl)ethanone
CID 110799375
1-[3-(2-aminoethyl)piperidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 63765744
2-[(2-methoxyphenyl)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79929865
3-[(3S)-1-[2-(2-methoxyphenyl)acetyl]piperidin-3-yl]propanoic acid
CID 124685255
1-(4-cyclopentylpiperazin-1-yl)-3-(2-methoxyphenyl)propan-1-one;hydrochloride
CID 18456289
1-[2-(2-methoxyphenyl)acetyl]-N-pentan-2-ylpiperidine-3-carboxamide
CID 49405666

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyphenyl)-1-[(3R)-3-pyrrolidin-1-ylazepan-1-yl]ethanone?
The IUPAC name of 2-(2-methoxyphenyl)-1-[(3R)-3-pyrrolidin-1-ylazepan-1-yl]ethanone (CID 95616147) is 2-(2-methoxyphenyl)-1-[(3R)-3-pyrrolidin-1-ylazepan-1-yl]ethanone.
What is the SMILES notation for 2-(2-methoxyphenyl)-1-[(3R)-3-pyrrolidin-1-ylazepan-1-yl]ethanone?
The canonical SMILES for 2-(2-methoxyphenyl)-1-[(3R)-3-pyrrolidin-1-ylazepan-1-yl]ethanone is COc1ccccc1CC(=O)N1CCCC[C@@H](N2CCCC2)C1.
What is the InChIKey of 2-(2-methoxyphenyl)-1-[(3R)-3-pyrrolidin-1-ylazepan-1-yl]ethanone?
The InChIKey is MJNZTRUOAPEIOU-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H28N2O2/c1-23-18-10-3-2-8-16(18)14-19(22)21-13-5-4-9-17(15-21)20-11-6-7-12-20/h2-3,8,10,17H,4-7,9,11-15H2,1H3/t17-/m1/s1.
What are the key properties of 2-(2-methoxyphenyl)-1-[(3R)-3-pyrrolidin-1-ylazepan-1-yl]ethanone?
2-(2-methoxyphenyl)-1-[(3R)-3-pyrrolidin-1-ylazepan-1-yl]ethanone has a molecular weight of 316.44 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyphenyl)-1-[(3R)-3-pyrrolidin-1-ylazepan-1-yl]ethanone is sourced from PubChem (CID 95616147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).