N-[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]-4-(4-methylphenoxy)butanamide

C21H25BrN2O4 — CID 108553427

IUPACN-[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]-4-(4-methylphenoxy)butanamide
SMILESCc1ccc(OCCCC(=O)NC2CCN(C(=O)c3ccc(Br)o3)CC2)cc1
InChIInChI=1S/C21H25BrN2O4/c1-15-4-6-17(7-5-15)27-14-2-3-20(25)23-16-10-12-24(13-11-16)21(26)18-8-9-19(22)28-18/h4-9,16H,2-3,10-14H2,1H3,(H,23,25)
InChIKeyUSPWHTIEWLVWPK-UHFFFAOYSA-N
MW449.35 g/mol
LogP3.93
Rot. Bonds7

About N-[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]-4-(4-methylphenoxy)butanamide

N-[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]-4-(4-methylphenoxy)butanamide (PubChem CID 108553427) has the molecular formula C21H25BrN2O4 and a molecular weight of 449.35 g/mol. Its IUPAC name is N-[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]-4-(4-methylphenoxy)butanamide.

Molecular Properties

Compound NameN-[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]-4-(4-methylphenoxy)butanamide
PubChem CID108553427
Molecular FormulaC21H25BrN2O4
Molecular Weight449.35 g/mol
Exact Mass448.10
IUPAC NameN-[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]-4-(4-methylphenoxy)butanamide
SMILESCc1ccc(OCCCC(=O)NC2CCN(C(=O)c3ccc(Br)o3)CC2)cc1
InChIInChI=1S/C21H25BrN2O4/c1-15-4-6-17(7-5-15)27-14-2-3-20(25)23-16-10-12-24(13-11-16)21(26)18-8-9-19(22)28-18/h4-9,16H,2-3,10-14H2,1H3,(H,23,25)
InChIKeyUSPWHTIEWLVWPK-UHFFFAOYSA-N
XLogP3.93
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.35
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]pentanamide
CID 108555501
methyl 4-[4-(4-methylphenoxy)butanoylamino]piperidine-1-carboxylate
CID 108561101
ethyl 4-[[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]amino]-4-oxobutanoate
CID 108564540
N,N-dimethyl-4-[4-(4-methylphenoxy)butanoylamino]piperidine-1-carboxamide
CID 108561105
N-[1-(3-methylbutanoyl)piperidin-4-yl]-4-(4-methylphenoxy)butanamide
CID 49493081
4-(4-methylphenoxy)-N-[1-(3-phenoxypropanoyl)piperidin-4-yl]butanamide
CID 108553445
tert-butyl N-[3-[[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]amino]-3-oxopropyl]carbamate
CID 108548249
N-[1-(5-chloro-2-methoxybenzoyl)piperidin-4-yl]-4-(4-methylphenoxy)butanamide
CID 108553430
(5-bromofuran-2-yl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119560232
N-[1-[2-(4-hydroxyphenoxy)propanoyl]piperidin-4-yl]-4-(4-methylphenoxy)butanamide
CID 108553423
3-methyl-N-[1-[4-(4-methylphenoxy)butanoyl]piperidin-4-yl]butanamide
CID 108549552
(5-bromofuran-2-yl)-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119560231

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]-4-(4-methylphenoxy)butanamide?
The IUPAC name of N-[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]-4-(4-methylphenoxy)butanamide (CID 108553427) is N-[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]-4-(4-methylphenoxy)butanamide.
What is the SMILES notation for N-[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]-4-(4-methylphenoxy)butanamide?
The canonical SMILES for N-[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]-4-(4-methylphenoxy)butanamide is Cc1ccc(OCCCC(=O)NC2CCN(C(=O)c3ccc(Br)o3)CC2)cc1.
What is the InChIKey of N-[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]-4-(4-methylphenoxy)butanamide?
The InChIKey is USPWHTIEWLVWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O4/c1-15-4-6-17(7-5-15)27-14-2-3-20(25)23-16-10-12-24(13-11-16)21(26)18-8-9-19(22)28-18/h4-9,16H,2-3,10-14H2,1H3,(H,23,25).
What are the key properties of N-[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]-4-(4-methylphenoxy)butanamide?
N-[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]-4-(4-methylphenoxy)butanamide has a molecular weight of 449.35 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]-4-(4-methylphenoxy)butanamide is sourced from PubChem (CID 108553427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).