[1-(9-aminononyl)piperidin-4-yl] N-(2-bromophenyl)carbamate

C21H34BrN3O2 — CID 59707180

IUPAC[1-(9-aminononyl)piperidin-4-yl] N-(2-bromophenyl)carbamate
SMILESNCCCCCCCCCN1CCC(OC(=O)Nc2ccccc2Br)CC1
InChIInChI=1S/C21H34BrN3O2/c22-19-10-6-7-11-20(19)24-21(26)27-18-12-16-25(17-13-18)15-9-5-3-1-2-4-8-14-23/h6-7,10-11,18H,1-5,8-9,12-17,23H2,(H,24,26)
InChIKeyBKHLKGKZUAYUSX-UHFFFAOYSA-N
MW440.43 g/mol
LogP5.15
Rot. Bonds11

About [1-(9-aminononyl)piperidin-4-yl] N-(2-bromophenyl)carbamate

[1-(9-aminononyl)piperidin-4-yl] N-(2-bromophenyl)carbamate (PubChem CID 59707180) has the molecular formula C21H34BrN3O2 and a molecular weight of 440.43 g/mol. Its IUPAC name is [1-(9-aminononyl)piperidin-4-yl] N-(2-bromophenyl)carbamate.

Molecular Properties

Compound Name[1-(9-aminononyl)piperidin-4-yl] N-(2-bromophenyl)carbamate
PubChem CID59707180
Molecular FormulaC21H34BrN3O2
Molecular Weight440.43 g/mol
Exact Mass439.18
IUPAC Name[1-(9-aminononyl)piperidin-4-yl] N-(2-bromophenyl)carbamate
SMILESNCCCCCCCCCN1CCC(OC(=O)Nc2ccccc2Br)CC1
InChIInChI=1S/C21H34BrN3O2/c22-19-10-6-7-11-20(19)24-21(26)27-18-12-16-25(17-13-18)15-9-5-3-1-2-4-8-14-23/h6-7,10-11,18H,1-5,8-9,12-17,23H2,(H,24,26)
InChIKeyBKHLKGKZUAYUSX-UHFFFAOYSA-N
XLogP5.15
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.43
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-(3-aminopropyl)piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 53325336
[1-(9-hydroxynonyl)piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 20624951
[1-[8-(1,3-dioxoisoindol-2-yl)octyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 59838143
[1-[2-[6-aminohexanoyl(methyl)amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;dihydrochloride
CID 66671725
(1-butylpiperidin-4-yl) N-(2-phenylphenyl)carbamate;ethane;nonane
CID 158840532
[(3R)-1-methylpyrrolidin-3-yl]methyl N-(2-bromophenyl)carbamate
CID 121425420
[1-[7-[ethyl(methyl)amino]heptyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 20624927
methyl 3-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]propanoate
CID 57459436
4-(1,3-dioxoisoindol-2-yl)butyl-dimethyl-[3-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]propyl]azanium
CID 20625160
2-(1,3-dioxoisoindol-2-yl)ethyl-dimethyl-[11-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]undecyl]azanium
CID 20625017
3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[8-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]octyl]azanium
CID 20625129
(1-methylpiperidin-4-yl) N-(2-phenylphenyl)carbamate
CID 53318454

Frequently Asked Questions

What is the IUPAC name of [1-(9-aminononyl)piperidin-4-yl] N-(2-bromophenyl)carbamate?
The IUPAC name of [1-(9-aminononyl)piperidin-4-yl] N-(2-bromophenyl)carbamate (CID 59707180) is [1-(9-aminononyl)piperidin-4-yl] N-(2-bromophenyl)carbamate.
What is the SMILES notation for [1-(9-aminononyl)piperidin-4-yl] N-(2-bromophenyl)carbamate?
The canonical SMILES for [1-(9-aminononyl)piperidin-4-yl] N-(2-bromophenyl)carbamate is NCCCCCCCCCN1CCC(OC(=O)Nc2ccccc2Br)CC1.
What is the InChIKey of [1-(9-aminononyl)piperidin-4-yl] N-(2-bromophenyl)carbamate?
The InChIKey is BKHLKGKZUAYUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34BrN3O2/c22-19-10-6-7-11-20(19)24-21(26)27-18-12-16-25(17-13-18)15-9-5-3-1-2-4-8-14-23/h6-7,10-11,18H,1-5,8-9,12-17,23H2,(H,24,26).
What are the key properties of [1-(9-aminononyl)piperidin-4-yl] N-(2-bromophenyl)carbamate?
[1-(9-aminononyl)piperidin-4-yl] N-(2-bromophenyl)carbamate has a molecular weight of 440.43 g/mol, XLogP of 5.15, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(9-aminononyl)piperidin-4-yl] N-(2-bromophenyl)carbamate is sourced from PubChem (CID 59707180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).