2-[(3-methoxyphenyl)methoxy]-1-[(4R)-4-pyrrolidin-1-ylazepan-1-yl]ethanone

C20H30N2O3 — CID 97064034

IUPAC2-[(3-methoxyphenyl)methoxy]-1-[(4R)-4-pyrrolidin-1-ylazepan-1-yl]ethanone
SMILESCOc1cccc(COCC(=O)N2CCC[C@@H](N3CCCC3)CC2)c1
InChIInChI=1S/C20H30N2O3/c1-24-19-8-4-6-17(14-19)15-25-16-20(23)22-12-5-7-18(9-13-22)21-10-2-3-11-21/h4,6,8,14,18H,2-3,5,7,9-13,15-16H2,1H3/t18-/m1/s1
InChIKeyFGTBEAGJFMCBNU-GOSISDBHSA-N
MW346.47 g/mol
LogP2.69
Rot. Bonds6

About 2-[(3-methoxyphenyl)methoxy]-1-[(4R)-4-pyrrolidin-1-ylazepan-1-yl]ethanone

2-[(3-methoxyphenyl)methoxy]-1-[(4R)-4-pyrrolidin-1-ylazepan-1-yl]ethanone (PubChem CID 97064034) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is 2-[(3-methoxyphenyl)methoxy]-1-[(4R)-4-pyrrolidin-1-ylazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-[(3-methoxyphenyl)methoxy]-1-[(4R)-4-pyrrolidin-1-ylazepan-1-yl]ethanone
PubChem CID97064034
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Name2-[(3-methoxyphenyl)methoxy]-1-[(4R)-4-pyrrolidin-1-ylazepan-1-yl]ethanone
SMILESCOc1cccc(COCC(=O)N2CCC[C@@H](N3CCCC3)CC2)c1
InChIInChI=1S/C20H30N2O3/c1-24-19-8-4-6-17(14-19)15-25-16-20(23)22-12-5-7-18(9-13-22)21-10-2-3-11-21/h4,6,8,14,18H,2-3,5,7,9-13,15-16H2,1H3/t18-/m1/s1
InChIKeyFGTBEAGJFMCBNU-GOSISDBHSA-N
XLogP2.69
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-methoxyphenyl)methoxy]-1-[(3S)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]ethanone
CID 95280540
1-[(2S)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-2-[(3-methoxyphenyl)methoxy]ethanone
CID 95294095
[(3S)-1-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 95558693
1-cyclopropyl-2-[(3-methoxyphenyl)methoxy]ethanone
CID 63907495
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[(3-methoxyphenyl)methoxy]ethanone
CID 46469565
1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-2-phenylmethoxyethanone
CID 56895278
(3-methoxyphenyl)-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 110868482
1-[4-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 57442714
2-[(3-methoxyphenyl)methoxy]-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]ethanone
CID 46469421
cyclopentyl-[3-[(3-methoxyphenyl)methoxy]piperidin-1-yl]methanone
CID 46028918
2-[4-[2-[(3-methoxyphenyl)methoxy]acetyl]piperazin-1-yl]-N-phenylacetamide
CID 46472029
2-(4-chlorophenoxy)-1-[(3S)-3-[(3-methoxyphenyl)methoxy]piperidin-1-yl]ethanone
CID 93223599

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxyphenyl)methoxy]-1-[(4R)-4-pyrrolidin-1-ylazepan-1-yl]ethanone?
The IUPAC name of 2-[(3-methoxyphenyl)methoxy]-1-[(4R)-4-pyrrolidin-1-ylazepan-1-yl]ethanone (CID 97064034) is 2-[(3-methoxyphenyl)methoxy]-1-[(4R)-4-pyrrolidin-1-ylazepan-1-yl]ethanone.
What is the SMILES notation for 2-[(3-methoxyphenyl)methoxy]-1-[(4R)-4-pyrrolidin-1-ylazepan-1-yl]ethanone?
The canonical SMILES for 2-[(3-methoxyphenyl)methoxy]-1-[(4R)-4-pyrrolidin-1-ylazepan-1-yl]ethanone is COc1cccc(COCC(=O)N2CCC[C@@H](N3CCCC3)CC2)c1.
What is the InChIKey of 2-[(3-methoxyphenyl)methoxy]-1-[(4R)-4-pyrrolidin-1-ylazepan-1-yl]ethanone?
The InChIKey is FGTBEAGJFMCBNU-GOSISDBHSA-N. The full InChI is InChI=1S/C20H30N2O3/c1-24-19-8-4-6-17(14-19)15-25-16-20(23)22-12-5-7-18(9-13-22)21-10-2-3-11-21/h4,6,8,14,18H,2-3,5,7,9-13,15-16H2,1H3/t18-/m1/s1.
What are the key properties of 2-[(3-methoxyphenyl)methoxy]-1-[(4R)-4-pyrrolidin-1-ylazepan-1-yl]ethanone?
2-[(3-methoxyphenyl)methoxy]-1-[(4R)-4-pyrrolidin-1-ylazepan-1-yl]ethanone has a molecular weight of 346.47 g/mol, XLogP of 2.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxyphenyl)methoxy]-1-[(4R)-4-pyrrolidin-1-ylazepan-1-yl]ethanone is sourced from PubChem (CID 97064034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).