(3-bromophenyl)-[(3S)-3-[(3-methoxyphenyl)methoxy]piperidin-1-yl]methanone

C20H22BrNO3 — CID 93223609

IUPAC(3-bromophenyl)-[(3S)-3-[(3-methoxyphenyl)methoxy]piperidin-1-yl]methanone
SMILESCOc1cccc(CO[C@H]2CCCN(C(=O)c3cccc(Br)c3)C2)c1
InChIInChI=1S/C20H22BrNO3/c1-24-18-8-2-5-15(11-18)14-25-19-9-4-10-22(13-19)20(23)16-6-3-7-17(21)12-16/h2-3,5-8,11-12,19H,4,9-10,13-14H2,1H3/t19-/m0/s1
InChIKeyRVAWRDQABAUDJG-IBGZPJMESA-N
MW404.30 g/mol
LogP4.28
Rot. Bonds5

About (3-bromophenyl)-[(3S)-3-[(3-methoxyphenyl)methoxy]piperidin-1-yl]methanone

(3-bromophenyl)-[(3S)-3-[(3-methoxyphenyl)methoxy]piperidin-1-yl]methanone (PubChem CID 93223609) has the molecular formula C20H22BrNO3 and a molecular weight of 404.30 g/mol. Its IUPAC name is (3-bromophenyl)-[(3S)-3-[(3-methoxyphenyl)methoxy]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-bromophenyl)-[(3S)-3-[(3-methoxyphenyl)methoxy]piperidin-1-yl]methanone
PubChem CID93223609
Molecular FormulaC20H22BrNO3
Molecular Weight404.30 g/mol
Exact Mass403.08
IUPAC Name(3-bromophenyl)-[(3S)-3-[(3-methoxyphenyl)methoxy]piperidin-1-yl]methanone
SMILESCOc1cccc(CO[C@H]2CCCN(C(=O)c3cccc(Br)c3)C2)c1
InChIInChI=1S/C20H22BrNO3/c1-24-18-8-2-5-15(11-18)14-25-19-9-4-10-22(13-19)20(23)16-6-3-7-17(21)12-16/h2-3,5-8,11-12,19H,4,9-10,13-14H2,1H3/t19-/m0/s1
InChIKeyRVAWRDQABAUDJG-IBGZPJMESA-N
XLogP4.28
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.30
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3-bromophenyl)-[3-[[3-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]methanone
CID 46029037
[3-[(3,4-difluorophenyl)methoxy]piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 46028899
(3-bromophenyl)-[3-[[4-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]methanone
CID 46029016
(2-fluorophenyl)-[(3S)-3-[(3-methoxyphenyl)methoxy]piperidin-1-yl]methanone
CID 93223601
cyclopentyl-[3-[(3-methoxyphenyl)methoxy]piperidin-1-yl]methanone
CID 46028918
1-[3-[(3-methoxyphenyl)methoxy]piperidin-1-yl]-2-methylpropan-1-one
CID 42844172
[3-[(3-chlorophenyl)methoxy]piperidin-1-yl]-(4-methoxyphenyl)methanone
CID 46028783
(3-chlorophenyl)-[3-[(3-chlorophenyl)methoxy]piperidin-1-yl]methanone
CID 46028796
(3-bromophenyl)-(3-prop-2-enoxypiperidin-1-yl)methanone
CID 46028692
(3,4-dichlorophenyl)-[3-[(3,5-dimethoxyphenyl)methoxy]piperidin-1-yl]methanone
CID 46029085
2-(4-chlorophenoxy)-1-[(3S)-3-[(3-methoxyphenyl)methoxy]piperidin-1-yl]ethanone
CID 93223599
(3-bromopiperidin-1-yl)-(3-methoxyphenyl)methanone
CID 80660380

Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)-[(3S)-3-[(3-methoxyphenyl)methoxy]piperidin-1-yl]methanone?
The IUPAC name of (3-bromophenyl)-[(3S)-3-[(3-methoxyphenyl)methoxy]piperidin-1-yl]methanone (CID 93223609) is (3-bromophenyl)-[(3S)-3-[(3-methoxyphenyl)methoxy]piperidin-1-yl]methanone.
What is the SMILES notation for (3-bromophenyl)-[(3S)-3-[(3-methoxyphenyl)methoxy]piperidin-1-yl]methanone?
The canonical SMILES for (3-bromophenyl)-[(3S)-3-[(3-methoxyphenyl)methoxy]piperidin-1-yl]methanone is COc1cccc(CO[C@H]2CCCN(C(=O)c3cccc(Br)c3)C2)c1.
What is the InChIKey of (3-bromophenyl)-[(3S)-3-[(3-methoxyphenyl)methoxy]piperidin-1-yl]methanone?
The InChIKey is RVAWRDQABAUDJG-IBGZPJMESA-N. The full InChI is InChI=1S/C20H22BrNO3/c1-24-18-8-2-5-15(11-18)14-25-19-9-4-10-22(13-19)20(23)16-6-3-7-17(21)12-16/h2-3,5-8,11-12,19H,4,9-10,13-14H2,1H3/t19-/m0/s1.
What are the key properties of (3-bromophenyl)-[(3S)-3-[(3-methoxyphenyl)methoxy]piperidin-1-yl]methanone?
(3-bromophenyl)-[(3S)-3-[(3-methoxyphenyl)methoxy]piperidin-1-yl]methanone has a molecular weight of 404.30 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl)-[(3S)-3-[(3-methoxyphenyl)methoxy]piperidin-1-yl]methanone is sourced from PubChem (CID 93223609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).