[4-(3-aminopropoxy)piperidin-1-yl]-(5-bromo-3-methyl-1-benzofuran-2-yl)methanone

C18H23BrN2O3 — CID 119662106

IUPAC[4-(3-aminopropoxy)piperidin-1-yl]-(5-bromo-3-methyl-1-benzofuran-2-yl)methanone
SMILESCc1c(C(=O)N2CCC(OCCCN)CC2)oc2ccc(Br)cc12
InChIInChI=1S/C18H23BrN2O3/c1-12-15-11-13(19)3-4-16(15)24-17(12)18(22)21-8-5-14(6-9-21)23-10-2-7-20/h3-4,11,14H,2,5-10,20H2,1H3
InChIKeyJWJYRGYJVLSHQO-UHFFFAOYSA-N
MW395.30 g/mol
LogP3.47
Rot. Bonds5

About [4-(3-aminopropoxy)piperidin-1-yl]-(5-bromo-3-methyl-1-benzofuran-2-yl)methanone

[4-(3-aminopropoxy)piperidin-1-yl]-(5-bromo-3-methyl-1-benzofuran-2-yl)methanone (PubChem CID 119662106) has the molecular formula C18H23BrN2O3 and a molecular weight of 395.30 g/mol. Its IUPAC name is [4-(3-aminopropoxy)piperidin-1-yl]-(5-bromo-3-methyl-1-benzofuran-2-yl)methanone.

Molecular Properties

Compound Name[4-(3-aminopropoxy)piperidin-1-yl]-(5-bromo-3-methyl-1-benzofuran-2-yl)methanone
PubChem CID119662106
Molecular FormulaC18H23BrN2O3
Molecular Weight395.30 g/mol
Exact Mass394.09
IUPAC Name[4-(3-aminopropoxy)piperidin-1-yl]-(5-bromo-3-methyl-1-benzofuran-2-yl)methanone
SMILESCc1c(C(=O)N2CCC(OCCCN)CC2)oc2ccc(Br)cc12
InChIInChI=1S/C18H23BrN2O3/c1-12-15-11-13(19)3-4-16(15)24-17(12)18(22)21-8-5-14(6-9-21)23-10-2-7-20/h3-4,11,14H,2,5-10,20H2,1H3
InChIKeyJWJYRGYJVLSHQO-UHFFFAOYSA-N
XLogP3.47
TPSA68.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.30
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [4-(3-aminopropoxy)piperidin-1-yl]-(5-bromo-3-methyl-1-benzofuran-2-yl)methanone with MolForge

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

Launch Full Analysis

Related Compounds

[4-(3-aminopropoxy)piperidin-1-yl]-(3,7-dimethyl-1-benzofuran-2-yl)methanone;hydrochloride
CID 119664624
[4-(3-aminopropoxy)piperidin-1-yl]-(5-bromo-2-chlorophenyl)methanone
CID 79736213
[4-(3-aminopropoxy)piperidin-1-yl]-(4-bromo-2-methoxyphenyl)methanone
CID 119663049
(5-bromo-3-methyl-1-benzofuran-2-yl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62370952
[4-(3-aminopropoxy)piperidin-1-yl]-(3-bromophenyl)methanone
CID 79735516
[1-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 60550137
(5-bromo-3-methyl-1-benzofuran-2-yl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 79403347
(5-bromo-3-methyl-1-benzofuran-2-yl)-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]methanone
CID 95751379
tert-butyl 4-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)piperazine-1-carboxylate
CID 46513566
[4-(3-aminopropoxy)piperidin-1-yl]-(4-methyl-1,2-oxazol-5-yl)methanone
CID 79737157
[4-(3-aminopropoxy)piperidin-1-yl]-(4-bromo-2-nitrophenyl)methanone;hydrochloride
CID 119661870
[4-(3-aminopropoxy)piperidin-1-yl]-(4-methyl-2-phenyl-1,3-oxazol-5-yl)methanone;hydrochloride
CID 119664718

Frequently Asked Questions

What is the IUPAC name of [4-(3-aminopropoxy)piperidin-1-yl]-(5-bromo-3-methyl-1-benzofuran-2-yl)methanone?
The IUPAC name of [4-(3-aminopropoxy)piperidin-1-yl]-(5-bromo-3-methyl-1-benzofuran-2-yl)methanone (CID 119662106) is [4-(3-aminopropoxy)piperidin-1-yl]-(5-bromo-3-methyl-1-benzofuran-2-yl)methanone.
What is the SMILES notation for [4-(3-aminopropoxy)piperidin-1-yl]-(5-bromo-3-methyl-1-benzofuran-2-yl)methanone?
The canonical SMILES for [4-(3-aminopropoxy)piperidin-1-yl]-(5-bromo-3-methyl-1-benzofuran-2-yl)methanone is Cc1c(C(=O)N2CCC(OCCCN)CC2)oc2ccc(Br)cc12.
What is the InChIKey of [4-(3-aminopropoxy)piperidin-1-yl]-(5-bromo-3-methyl-1-benzofuran-2-yl)methanone?
The InChIKey is JWJYRGYJVLSHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN2O3/c1-12-15-11-13(19)3-4-16(15)24-17(12)18(22)21-8-5-14(6-9-21)23-10-2-7-20/h3-4,11,14H,2,5-10,20H2,1H3.
What are the key properties of [4-(3-aminopropoxy)piperidin-1-yl]-(5-bromo-3-methyl-1-benzofuran-2-yl)methanone?
[4-(3-aminopropoxy)piperidin-1-yl]-(5-bromo-3-methyl-1-benzofuran-2-yl)methanone has a molecular weight of 395.30 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-aminopropoxy)piperidin-1-yl]-(5-bromo-3-methyl-1-benzofuran-2-yl)methanone is sourced from PubChem (CID 119662106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).