[2-amino-3-(1-butylpiperidin-4-yl)-1-benzofuran-5-yl]-(2-bromophenyl)methanone

C24H27BrN2O2 — CID 67667802

IUPAC[2-amino-3-(1-butylpiperidin-4-yl)-1-benzofuran-5-yl]-(2-bromophenyl)methanone
SMILESCCCCN1CCC(c2c(N)oc3ccc(C(=O)c4ccccc4Br)cc23)CC1
InChIInChI=1S/C24H27BrN2O2/c1-2-3-12-27-13-10-16(11-14-27)22-19-15-17(8-9-21(19)29-24(22)26)23(28)18-6-4-5-7-20(18)25/h4-9,15-16H,2-3,10-14,26H2,1H3
InChIKeyCMQOEOXJJXJHNA-UHFFFAOYSA-N
MW455.40 g/mol
LogP5.99
Rot. Bonds6

About [2-amino-3-(1-butylpiperidin-4-yl)-1-benzofuran-5-yl]-(2-bromophenyl)methanone

[2-amino-3-(1-butylpiperidin-4-yl)-1-benzofuran-5-yl]-(2-bromophenyl)methanone (PubChem CID 67667802) has the molecular formula C24H27BrN2O2 and a molecular weight of 455.40 g/mol. Its IUPAC name is [2-amino-3-(1-butylpiperidin-4-yl)-1-benzofuran-5-yl]-(2-bromophenyl)methanone.

Molecular Properties

Compound Name[2-amino-3-(1-butylpiperidin-4-yl)-1-benzofuran-5-yl]-(2-bromophenyl)methanone
PubChem CID67667802
Molecular FormulaC24H27BrN2O2
Molecular Weight455.40 g/mol
Exact Mass454.13
IUPAC Name[2-amino-3-(1-butylpiperidin-4-yl)-1-benzofuran-5-yl]-(2-bromophenyl)methanone
SMILESCCCCN1CCC(c2c(N)oc3ccc(C(=O)c4ccccc4Br)cc23)CC1
InChIInChI=1S/C24H27BrN2O2/c1-2-3-12-27-13-10-16(11-14-27)22-19-15-17(8-9-21(19)29-24(22)26)23(28)18-6-4-5-7-20(18)25/h4-9,15-16H,2-3,10-14,26H2,1H3
InChIKeyCMQOEOXJJXJHNA-UHFFFAOYSA-N
XLogP5.99
TPSA59.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.40
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-amino-3-(1-butylpiperidin-4-yl)-1-benzofuran-5-yl]-(2-bromophenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-(1-butylpiperidin-4-yl)-1-benzofuran-5-yl]-(2-bromophenyl)methanone?
The IUPAC name of [2-amino-3-(1-butylpiperidin-4-yl)-1-benzofuran-5-yl]-(2-bromophenyl)methanone (CID 67667802) is [2-amino-3-(1-butylpiperidin-4-yl)-1-benzofuran-5-yl]-(2-bromophenyl)methanone.
What is the SMILES notation for [2-amino-3-(1-butylpiperidin-4-yl)-1-benzofuran-5-yl]-(2-bromophenyl)methanone?
The canonical SMILES for [2-amino-3-(1-butylpiperidin-4-yl)-1-benzofuran-5-yl]-(2-bromophenyl)methanone is CCCCN1CCC(c2c(N)oc3ccc(C(=O)c4ccccc4Br)cc23)CC1.
What is the InChIKey of [2-amino-3-(1-butylpiperidin-4-yl)-1-benzofuran-5-yl]-(2-bromophenyl)methanone?
The InChIKey is CMQOEOXJJXJHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrN2O2/c1-2-3-12-27-13-10-16(11-14-27)22-19-15-17(8-9-21(19)29-24(22)26)23(28)18-6-4-5-7-20(18)25/h4-9,15-16H,2-3,10-14,26H2,1H3.
What are the key properties of [2-amino-3-(1-butylpiperidin-4-yl)-1-benzofuran-5-yl]-(2-bromophenyl)methanone?
[2-amino-3-(1-butylpiperidin-4-yl)-1-benzofuran-5-yl]-(2-bromophenyl)methanone has a molecular weight of 455.40 g/mol, XLogP of 5.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3-(1-butylpiperidin-4-yl)-1-benzofuran-5-yl]-(2-bromophenyl)methanone is sourced from PubChem (CID 67667802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).