[4-[(2-bromophenyl)methyl]piperazin-1-yl]-[5-(naphthalen-2-yloxymethyl)furan-2-yl]methanone

C27H25BrN2O3 — CID 19331869

IUPAC[4-[(2-bromophenyl)methyl]piperazin-1-yl]-[5-(naphthalen-2-yloxymethyl)furan-2-yl]methanone
SMILESO=C(c1ccc(COc2ccc3ccccc3c2)o1)N1CCN(Cc2ccccc2Br)CC1
InChIInChI=1S/C27H25BrN2O3/c28-25-8-4-3-7-22(25)18-29-13-15-30(16-14-29)27(31)26-12-11-24(33-26)19-32-23-10-9-20-5-1-2-6-21(20)17-23/h1-12,17H,13-16,18-19H2
InChIKeyAENYZZDOTNMVRL-UHFFFAOYSA-N
MW505.41 g/mol
LogP5.73
Rot. Bonds6

About [4-[(2-bromophenyl)methyl]piperazin-1-yl]-[5-(naphthalen-2-yloxymethyl)furan-2-yl]methanone

[4-[(2-bromophenyl)methyl]piperazin-1-yl]-[5-(naphthalen-2-yloxymethyl)furan-2-yl]methanone (PubChem CID 19331869) has the molecular formula C27H25BrN2O3 and a molecular weight of 505.41 g/mol. Its IUPAC name is [4-[(2-bromophenyl)methyl]piperazin-1-yl]-[5-(naphthalen-2-yloxymethyl)furan-2-yl]methanone.

Molecular Properties

Compound Name[4-[(2-bromophenyl)methyl]piperazin-1-yl]-[5-(naphthalen-2-yloxymethyl)furan-2-yl]methanone
PubChem CID19331869
Molecular FormulaC27H25BrN2O3
Molecular Weight505.41 g/mol
Exact Mass504.10
IUPAC Name[4-[(2-bromophenyl)methyl]piperazin-1-yl]-[5-(naphthalen-2-yloxymethyl)furan-2-yl]methanone
SMILESO=C(c1ccc(COc2ccc3ccccc3c2)o1)N1CCN(Cc2ccccc2Br)CC1
InChIInChI=1S/C27H25BrN2O3/c28-25-8-4-3-7-22(25)18-29-13-15-30(16-14-29)27(31)26-12-11-24(33-26)19-32-23-10-9-20-5-1-2-6-21(20)17-23/h1-12,17H,13-16,18-19H2
InChIKeyAENYZZDOTNMVRL-UHFFFAOYSA-N
XLogP5.73
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.41
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[5-(naphthalen-2-yloxymethyl)furan-2-yl]-piperidin-1-ylmethanone
CID 19579214
[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-[5-(naphthalen-2-yloxymethyl)furan-2-yl]methanone
CID 19297368
[4-[(2-bromophenyl)methyl]piperazin-1-yl]-[5-[(2,6-dimethylphenoxy)methyl]furan-2-yl]methanone
CID 19333468
[5-[(4-bromophenoxy)methyl]furan-2-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19325645
[5-[(4-bromophenoxy)methyl]furan-2-yl]-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19294871
(4-benzylpiperazin-1-yl)-[5-[(3-bromophenoxy)methyl]furan-2-yl]methanone
CID 46488837
[4-(3-hydroxyphenyl)piperazin-1-yl]-[5-(naphthalen-2-yloxymethyl)furan-2-yl]methanone
CID 112800527
[5-[(3-methoxyphenoxy)methyl]furan-2-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19325593
(4-benzylsulfonylpiperazin-1-yl)-[5-(naphthalen-2-yloxymethyl)furan-2-yl]methanone
CID 32648097
[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-[5-[(3-methoxyphenoxy)methyl]furan-2-yl]methanone
CID 19327324
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]methanone
CID 19294853
1-[4-[[5-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]furan-2-yl]methoxy]phenyl]ethanone
CID 19327415

Frequently Asked Questions

What is the IUPAC name of [4-[(2-bromophenyl)methyl]piperazin-1-yl]-[5-(naphthalen-2-yloxymethyl)furan-2-yl]methanone?
The IUPAC name of [4-[(2-bromophenyl)methyl]piperazin-1-yl]-[5-(naphthalen-2-yloxymethyl)furan-2-yl]methanone (CID 19331869) is [4-[(2-bromophenyl)methyl]piperazin-1-yl]-[5-(naphthalen-2-yloxymethyl)furan-2-yl]methanone.
What is the SMILES notation for [4-[(2-bromophenyl)methyl]piperazin-1-yl]-[5-(naphthalen-2-yloxymethyl)furan-2-yl]methanone?
The canonical SMILES for [4-[(2-bromophenyl)methyl]piperazin-1-yl]-[5-(naphthalen-2-yloxymethyl)furan-2-yl]methanone is O=C(c1ccc(COc2ccc3ccccc3c2)o1)N1CCN(Cc2ccccc2Br)CC1.
What is the InChIKey of [4-[(2-bromophenyl)methyl]piperazin-1-yl]-[5-(naphthalen-2-yloxymethyl)furan-2-yl]methanone?
The InChIKey is AENYZZDOTNMVRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrN2O3/c28-25-8-4-3-7-22(25)18-29-13-15-30(16-14-29)27(31)26-12-11-24(33-26)19-32-23-10-9-20-5-1-2-6-21(20)17-23/h1-12,17H,13-16,18-19H2.
What are the key properties of [4-[(2-bromophenyl)methyl]piperazin-1-yl]-[5-(naphthalen-2-yloxymethyl)furan-2-yl]methanone?
[4-[(2-bromophenyl)methyl]piperazin-1-yl]-[5-(naphthalen-2-yloxymethyl)furan-2-yl]methanone has a molecular weight of 505.41 g/mol, XLogP of 5.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-bromophenyl)methyl]piperazin-1-yl]-[5-(naphthalen-2-yloxymethyl)furan-2-yl]methanone is sourced from PubChem (CID 19331869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).