[1-[5-[(3-bromophenoxy)methyl]furan-2-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone

C22H25BrN2O4 — CID 55773113

IUPAC[1-[5-[(3-bromophenoxy)methyl]furan-2-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1ccc(COc2cccc(Br)c2)o1)N1CCC(C(=O)N2CCCC2)CC1
InChIInChI=1S/C22H25BrN2O4/c23-17-4-3-5-18(14-17)28-15-19-6-7-20(29-19)22(27)25-12-8-16(9-13-25)21(26)24-10-1-2-11-24/h3-7,14,16H,1-2,8-13,15H2
InChIKeyFSECWXFEVSDPTA-UHFFFAOYSA-N
MW461.36 g/mol
LogP4.10
Rot. Bonds5

About [1-[5-[(3-bromophenoxy)methyl]furan-2-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone

[1-[5-[(3-bromophenoxy)methyl]furan-2-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone (PubChem CID 55773113) has the molecular formula C22H25BrN2O4 and a molecular weight of 461.36 g/mol. Its IUPAC name is [1-[5-[(3-bromophenoxy)methyl]furan-2-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[1-[5-[(3-bromophenoxy)methyl]furan-2-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
PubChem CID55773113
Molecular FormulaC22H25BrN2O4
Molecular Weight461.36 g/mol
Exact Mass460.10
IUPAC Name[1-[5-[(3-bromophenoxy)methyl]furan-2-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1ccc(COc2cccc(Br)c2)o1)N1CCC(C(=O)N2CCCC2)CC1
InChIInChI=1S/C22H25BrN2O4/c23-17-4-3-5-18(14-17)28-15-19-6-7-20(29-19)22(27)25-12-8-16(9-13-25)21(26)24-10-1-2-11-24/h3-7,14,16H,1-2,8-13,15H2
InChIKeyFSECWXFEVSDPTA-UHFFFAOYSA-N
XLogP4.10
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.36
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[5-[(3-bromophenoxy)methyl]furan-2-yl]-[4-(methylamino)piperidin-1-yl]methanone
CID 119563369
(4-benzylpiperazin-1-yl)-[5-[(3-bromophenoxy)methyl]furan-2-yl]methanone
CID 46488837
5-[(3-bromophenoxy)methyl]-N-[[3-(piperidine-1-carbonyl)phenyl]methyl]furan-2-carboxamide
CID 55777807
[2-(aminomethyl)piperidin-1-yl]-[5-[(3-bromophenoxy)methyl]furan-2-yl]methanone;hydrochloride
CID 119469178
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-[(3-bromophenoxy)methyl]furan-2-yl]methanone
CID 120658923
[2-(aminomethyl)pyrrolidin-1-yl]-[5-[(3-bromophenoxy)methyl]furan-2-yl]methanone;hydrochloride
CID 119634045
4-[4-[5-[(3-bromophenoxy)methyl]furan-2-carbonyl]-1,4-diazepan-1-yl]benzonitrile
CID 55839784
[5-[(3-bromophenoxy)methyl]furan-2-yl]-(2,2-dimethylmorpholin-4-yl)methanone
CID 87001078
[5-(naphthalen-2-yloxymethyl)furan-2-yl]-piperidin-1-ylmethanone
CID 19579214
(4-aminopiperidin-1-yl)-[5-[(4-bromophenoxy)methyl]furan-2-yl]methanone
CID 119375154
[1-[5-[(2-methoxyphenoxy)methyl]furan-2-carbonyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 55762699
[1-[4-(phenoxymethyl)benzoyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 134041883

Frequently Asked Questions

What is the IUPAC name of [1-[5-[(3-bromophenoxy)methyl]furan-2-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [1-[5-[(3-bromophenoxy)methyl]furan-2-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone (CID 55773113) is [1-[5-[(3-bromophenoxy)methyl]furan-2-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [1-[5-[(3-bromophenoxy)methyl]furan-2-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [1-[5-[(3-bromophenoxy)methyl]furan-2-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone is O=C(c1ccc(COc2cccc(Br)c2)o1)N1CCC(C(=O)N2CCCC2)CC1.
What is the InChIKey of [1-[5-[(3-bromophenoxy)methyl]furan-2-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is FSECWXFEVSDPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN2O4/c23-17-4-3-5-18(14-17)28-15-19-6-7-20(29-19)22(27)25-12-8-16(9-13-25)21(26)24-10-1-2-11-24/h3-7,14,16H,1-2,8-13,15H2.
What are the key properties of [1-[5-[(3-bromophenoxy)methyl]furan-2-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone?
[1-[5-[(3-bromophenoxy)methyl]furan-2-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 461.36 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-[(3-bromophenoxy)methyl]furan-2-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 55773113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).