1-[4-[5-[[(4-bromophenyl)methyl-cyclohexylamino]methyl]furan-2-carbonyl]piperazin-1-yl]ethanone

C25H32BrN3O3 — CID 42750851

IUPAC1-[4-[5-[[(4-bromophenyl)methyl-cyclohexylamino]methyl]furan-2-carbonyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2ccc(CN(Cc3ccc(Br)cc3)C3CCCCC3)o2)CC1
InChIInChI=1S/C25H32BrN3O3/c1-19(30)27-13-15-28(16-14-27)25(31)24-12-11-23(32-24)18-29(22-5-3-2-4-6-22)17-20-7-9-21(26)10-8-20/h7-12,22H,2-6,13-18H2,1H3
InChIKeyVPPBEPFSRUFFBB-UHFFFAOYSA-N
MW502.45 g/mol
LogP4.68
Rot. Bonds6

About 1-[4-[5-[[(4-bromophenyl)methyl-cyclohexylamino]methyl]furan-2-carbonyl]piperazin-1-yl]ethanone

1-[4-[5-[[(4-bromophenyl)methyl-cyclohexylamino]methyl]furan-2-carbonyl]piperazin-1-yl]ethanone (PubChem CID 42750851) has the molecular formula C25H32BrN3O3 and a molecular weight of 502.45 g/mol. Its IUPAC name is 1-[4-[5-[[(4-bromophenyl)methyl-cyclohexylamino]methyl]furan-2-carbonyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[5-[[(4-bromophenyl)methyl-cyclohexylamino]methyl]furan-2-carbonyl]piperazin-1-yl]ethanone
PubChem CID42750851
Molecular FormulaC25H32BrN3O3
Molecular Weight502.45 g/mol
Exact Mass501.16
IUPAC Name1-[4-[5-[[(4-bromophenyl)methyl-cyclohexylamino]methyl]furan-2-carbonyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2ccc(CN(Cc3ccc(Br)cc3)C3CCCCC3)o2)CC1
InChIInChI=1S/C25H32BrN3O3/c1-19(30)27-13-15-28(16-14-27)25(31)24-12-11-23(32-24)18-29(22-5-3-2-4-6-22)17-20-7-9-21(26)10-8-20/h7-12,22H,2-6,13-18H2,1H3
InChIKeyVPPBEPFSRUFFBB-UHFFFAOYSA-N
XLogP4.68
TPSA57.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.45
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-[5-[[(4-bromophenyl)methyl-cyclohexylamino]methyl]furan-2-carbonyl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

[5-[[benzyl(cyclohexyl)amino]methyl]furan-2-yl]-morpholin-4-ylmethanone
CID 5198933
[5-[[cyclohexyl-[(2-methylphenyl)methyl]amino]methyl]furan-2-yl]-(4-ethylpiperazin-1-yl)methanone
CID 42750820
ethyl 4-[5-[[cyclohexyl-[(3-fluorophenyl)methyl]amino]methyl]furan-2-carbonyl]piperazine-1-carboxylate
CID 3528580
5-[[(4-bromophenyl)methyl-cyclohexylamino]methyl]-N-[(4-fluorophenyl)methyl]furan-2-carboxamide
CID 3929404
[5-[[cyclohexyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]furan-2-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 5199730
[5-[(4-bromophenyl)sulfonylmethyl]furan-2-yl]-(4-cyclohexylpiperazin-1-yl)methanone
CID 3593661
1-[4-[5-[[benzyl(tert-butyl)amino]methyl]furan-2-carbonyl]piperazin-1-yl]ethanone
CID 3987146
3-[1-[5-[[cyclohexyl-[(3-methylphenyl)methyl]amino]methyl]furan-2-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 3940788
1-[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 60702023
[4-(dimethylamino)azepan-1-yl]-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methanone
CID 56897720
N'-[(4-bromophenyl)methyl]-N'-cyclohexylethane-1,2-diamine
CID 39449548
1-[4-[5-[[benzyl-[(3,4-dimethoxyphenyl)methyl]amino]methyl]furan-2-carbonyl]piperazin-1-yl]ethanone
CID 4029039

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[[(4-bromophenyl)methyl-cyclohexylamino]methyl]furan-2-carbonyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[5-[[(4-bromophenyl)methyl-cyclohexylamino]methyl]furan-2-carbonyl]piperazin-1-yl]ethanone (CID 42750851) is 1-[4-[5-[[(4-bromophenyl)methyl-cyclohexylamino]methyl]furan-2-carbonyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[5-[[(4-bromophenyl)methyl-cyclohexylamino]methyl]furan-2-carbonyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[5-[[(4-bromophenyl)methyl-cyclohexylamino]methyl]furan-2-carbonyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(C(=O)c2ccc(CN(Cc3ccc(Br)cc3)C3CCCCC3)o2)CC1.
What is the InChIKey of 1-[4-[5-[[(4-bromophenyl)methyl-cyclohexylamino]methyl]furan-2-carbonyl]piperazin-1-yl]ethanone?
The InChIKey is VPPBEPFSRUFFBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32BrN3O3/c1-19(30)27-13-15-28(16-14-27)25(31)24-12-11-23(32-24)18-29(22-5-3-2-4-6-22)17-20-7-9-21(26)10-8-20/h7-12,22H,2-6,13-18H2,1H3.
What are the key properties of 1-[4-[5-[[(4-bromophenyl)methyl-cyclohexylamino]methyl]furan-2-carbonyl]piperazin-1-yl]ethanone?
1-[4-[5-[[(4-bromophenyl)methyl-cyclohexylamino]methyl]furan-2-carbonyl]piperazin-1-yl]ethanone has a molecular weight of 502.45 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[[(4-bromophenyl)methyl-cyclohexylamino]methyl]furan-2-carbonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 42750851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).