N-(4-bromophenyl)-4-[6-(but-3-enylamino)hexoxy]piperidine-1-carboxamide

C22H34BrN3O2 — CID 141050431

IUPACN-(4-bromophenyl)-4-[6-(but-3-enylamino)hexoxy]piperidine-1-carboxamide
SMILESC=CCCNCCCCCCOC1CCN(C(=O)Nc2ccc(Br)cc2)CC1
InChIInChI=1S/C22H34BrN3O2/c1-2-3-14-24-15-6-4-5-7-18-28-21-12-16-26(17-13-21)22(27)25-20-10-8-19(23)9-11-20/h2,8-11,21,24H,1,3-7,12-18H2,(H,25,27)
InChIKeyPWCHPWIFBRQTQJ-UHFFFAOYSA-N
MW452.44 g/mol
LogP5.19
Rot. Bonds12

About N-(4-bromophenyl)-4-[6-(but-3-enylamino)hexoxy]piperidine-1-carboxamide

N-(4-bromophenyl)-4-[6-(but-3-enylamino)hexoxy]piperidine-1-carboxamide (PubChem CID 141050431) has the molecular formula C22H34BrN3O2 and a molecular weight of 452.44 g/mol. Its IUPAC name is N-(4-bromophenyl)-4-[6-(but-3-enylamino)hexoxy]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-4-[6-(but-3-enylamino)hexoxy]piperidine-1-carboxamide
PubChem CID141050431
Molecular FormulaC22H34BrN3O2
Molecular Weight452.44 g/mol
Exact Mass451.18
IUPAC NameN-(4-bromophenyl)-4-[6-(but-3-enylamino)hexoxy]piperidine-1-carboxamide
SMILESC=CCCNCCCCCCOC1CCN(C(=O)Nc2ccc(Br)cc2)CC1
InChIInChI=1S/C22H34BrN3O2/c1-2-3-14-24-15-6-4-5-7-18-28-21-12-16-26(17-13-21)22(27)25-20-10-8-19(23)9-11-20/h2,8-11,21,24H,1,3-7,12-18H2,(H,25,27)
InChIKeyPWCHPWIFBRQTQJ-UHFFFAOYSA-N
XLogP5.19
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.44
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[6-(but-3-enylamino)hexoxy]-N-(4-methylphenyl)piperidine-1-carboxamide
CID 141050434
N-but-3-enyl-4-piperidin-4-yloxybutan-1-amine
CID 141050441
1-[(4-bromophenyl)carbamoyl]piperidine-4-carboxylic acid
CID 43318514
4-[6-(but-3-enylamino)hexoxy]-N-(2,4-difluorophenyl)piperidine-1-sulfonamide
CID 141050426
N-(4-bromophenyl)azocane-1-carboxamide
CID 3245808
3-hept-6-enoxypyrrolidine-1-carboxylic acid
CID 175825643
N-(4-bromophenyl)-4-cyclopentylpiperazine-1-carboxamide
CID 17185073
4-[(4-bromophenyl)methoxy]-N-(1-oxo-2H-isoquinolin-6-yl)piperidine-1-carboxamide
CID 167968592
(3R)-N-(4-bromophenyl)-3-sulfamoylpyrrolidine-1-carboxamide
CID 96542782
2-[1-(pent-4-enylcarbamoyl)piperidin-4-yl]oxyacetic acid
CID 114264997
2-(4-chlorophenyl)-1-[4-[5-(cyclopropylmethylamino)pentoxy]piperidin-1-yl]ethanone
CID 141050449
N-(4-bromophenyl)-4-(cyclohexanecarbonylamino)piperidine-1-carboxamide
CID 127145539

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-4-[6-(but-3-enylamino)hexoxy]piperidine-1-carboxamide?
The IUPAC name of N-(4-bromophenyl)-4-[6-(but-3-enylamino)hexoxy]piperidine-1-carboxamide (CID 141050431) is N-(4-bromophenyl)-4-[6-(but-3-enylamino)hexoxy]piperidine-1-carboxamide.
What is the SMILES notation for N-(4-bromophenyl)-4-[6-(but-3-enylamino)hexoxy]piperidine-1-carboxamide?
The canonical SMILES for N-(4-bromophenyl)-4-[6-(but-3-enylamino)hexoxy]piperidine-1-carboxamide is C=CCCNCCCCCCOC1CCN(C(=O)Nc2ccc(Br)cc2)CC1.
What is the InChIKey of N-(4-bromophenyl)-4-[6-(but-3-enylamino)hexoxy]piperidine-1-carboxamide?
The InChIKey is PWCHPWIFBRQTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34BrN3O2/c1-2-3-14-24-15-6-4-5-7-18-28-21-12-16-26(17-13-21)22(27)25-20-10-8-19(23)9-11-20/h2,8-11,21,24H,1,3-7,12-18H2,(H,25,27).
What are the key properties of N-(4-bromophenyl)-4-[6-(but-3-enylamino)hexoxy]piperidine-1-carboxamide?
N-(4-bromophenyl)-4-[6-(but-3-enylamino)hexoxy]piperidine-1-carboxamide has a molecular weight of 452.44 g/mol, XLogP of 5.19, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-4-[6-(but-3-enylamino)hexoxy]piperidine-1-carboxamide is sourced from PubChem (CID 141050431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).