N-[3-[3-(azepan-2-ylmethyl)phenoxy]propyl]-6-bromohexanamide

C22H35BrN2O2 — CID 54165649

IUPACN-[3-[3-(azepan-2-ylmethyl)phenoxy]propyl]-6-bromohexanamide
SMILESO=C(CCCCCBr)NCCCOc1cccc(CC2CCCCCN2)c1
InChIInChI=1S/C22H35BrN2O2/c23-13-5-1-4-12-22(26)25-15-8-16-27-21-11-7-9-19(18-21)17-20-10-3-2-6-14-24-20/h7,9,11,18,20,24H,1-6,8,10,12-17H2,(H,25,26)
InChIKeyORLYIXNNLXPXCX-UHFFFAOYSA-N
MW439.44 g/mol
LogP4.60
Rot. Bonds12

About N-[3-[3-(azepan-2-ylmethyl)phenoxy]propyl]-6-bromohexanamide

N-[3-[3-(azepan-2-ylmethyl)phenoxy]propyl]-6-bromohexanamide (PubChem CID 54165649) has the molecular formula C22H35BrN2O2 and a molecular weight of 439.44 g/mol. Its IUPAC name is N-[3-[3-(azepan-2-ylmethyl)phenoxy]propyl]-6-bromohexanamide.

Molecular Properties

Compound NameN-[3-[3-(azepan-2-ylmethyl)phenoxy]propyl]-6-bromohexanamide
PubChem CID54165649
Molecular FormulaC22H35BrN2O2
Molecular Weight439.44 g/mol
Exact Mass438.19
IUPAC NameN-[3-[3-(azepan-2-ylmethyl)phenoxy]propyl]-6-bromohexanamide
SMILESO=C(CCCCCBr)NCCCOc1cccc(CC2CCCCCN2)c1
InChIInChI=1S/C22H35BrN2O2/c23-13-5-1-4-12-22(26)25-15-8-16-27-21-11-7-9-19(18-21)17-20-10-3-2-6-14-24-20/h7,9,11,18,20,24H,1-6,8,10,12-17H2,(H,25,26)
InChIKeyORLYIXNNLXPXCX-UHFFFAOYSA-N
XLogP4.60
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.44
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-[3-[3-(azepan-2-ylmethyl)phenoxy]propylamino]-2-oxoethyl] acetate
CID 54404063
5-bromo-N-(3-phenoxypropyl)pentanamide
CID 107909983
N-(piperidin-2-ylmethyl)-3-propoxybenzamide
CID 62919504
N-[3-(azepan-2-ylmethyl)phenyl]acetamide
CID 70141371
3-amino-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]propanamide
CID 86182371
N-[2-(3-acetamidophenoxy)ethyl]-2-pyrrolidin-2-ylacetamide
CID 119776242
N-[4-[3-(3-methylphenoxy)propylamino]-4-oxobutyl]cyclopropanecarboxamide
CID 46438274
methyl 3-[2-[(2R)-piperidin-2-yl]ethoxy]benzoate
CID 86321177
5-(4-hydroxyphenyl)-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]pentanamide
CID 15029681
(2S)-2-[2-(3-ethylphenoxy)ethyl]piperidine
CID 28749803
2-[[3-(thiolan-3-yloxy)phenyl]methyl]piperidine
CID 117444980
N-[2-(3-methylphenyl)ethyl]-3-piperidin-2-ylpropanamide
CID 62315398

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(azepan-2-ylmethyl)phenoxy]propyl]-6-bromohexanamide?
The IUPAC name of N-[3-[3-(azepan-2-ylmethyl)phenoxy]propyl]-6-bromohexanamide (CID 54165649) is N-[3-[3-(azepan-2-ylmethyl)phenoxy]propyl]-6-bromohexanamide.
What is the SMILES notation for N-[3-[3-(azepan-2-ylmethyl)phenoxy]propyl]-6-bromohexanamide?
The canonical SMILES for N-[3-[3-(azepan-2-ylmethyl)phenoxy]propyl]-6-bromohexanamide is O=C(CCCCCBr)NCCCOc1cccc(CC2CCCCCN2)c1.
What is the InChIKey of N-[3-[3-(azepan-2-ylmethyl)phenoxy]propyl]-6-bromohexanamide?
The InChIKey is ORLYIXNNLXPXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35BrN2O2/c23-13-5-1-4-12-22(26)25-15-8-16-27-21-11-7-9-19(18-21)17-20-10-3-2-6-14-24-20/h7,9,11,18,20,24H,1-6,8,10,12-17H2,(H,25,26).
What are the key properties of N-[3-[3-(azepan-2-ylmethyl)phenoxy]propyl]-6-bromohexanamide?
N-[3-[3-(azepan-2-ylmethyl)phenoxy]propyl]-6-bromohexanamide has a molecular weight of 439.44 g/mol, XLogP of 4.60, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(azepan-2-ylmethyl)phenoxy]propyl]-6-bromohexanamide is sourced from PubChem (CID 54165649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).