1-(4-bromobenzoyl)-N-[2-(cyclohexen-1-yl)ethyl]piperidine-4-carboxamide

C21H27BrN2O2 — CID 1004016

IUPAC1-(4-bromobenzoyl)-N-[2-(cyclohexen-1-yl)ethyl]piperidine-4-carboxamide
SMILESO=C(NCCC1=CCCCC1)C1CCN(C(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C21H27BrN2O2/c22-19-8-6-18(7-9-19)21(26)24-14-11-17(12-15-24)20(25)23-13-10-16-4-2-1-3-5-16/h4,6-9,17H,1-3,5,10-15H2,(H,23,25)
InChIKeyHUMZXSHMCDDOIC-UHFFFAOYSA-N
MW419.36 g/mol
LogP4.31
Rot. Bonds5

About 1-(4-bromobenzoyl)-N-[2-(cyclohexen-1-yl)ethyl]piperidine-4-carboxamide

1-(4-bromobenzoyl)-N-[2-(cyclohexen-1-yl)ethyl]piperidine-4-carboxamide (PubChem CID 1004016) has the molecular formula C21H27BrN2O2 and a molecular weight of 419.36 g/mol. Its IUPAC name is 1-(4-bromobenzoyl)-N-[2-(cyclohexen-1-yl)ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(4-bromobenzoyl)-N-[2-(cyclohexen-1-yl)ethyl]piperidine-4-carboxamide
PubChem CID1004016
Molecular FormulaC21H27BrN2O2
Molecular Weight419.36 g/mol
Exact Mass418.13
IUPAC Name1-(4-bromobenzoyl)-N-[2-(cyclohexen-1-yl)ethyl]piperidine-4-carboxamide
SMILESO=C(NCCC1=CCCCC1)C1CCN(C(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C21H27BrN2O2/c22-19-8-6-18(7-9-19)21(26)24-14-11-17(12-15-24)20(25)23-13-10-16-4-2-1-3-5-16/h4,6-9,17H,1-3,5,10-15H2,(H,23,25)
InChIKeyHUMZXSHMCDDOIC-UHFFFAOYSA-N
XLogP4.31
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.36
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromobenzoyl)-N-[2-(cyclohexen-1-yl)ethyl]piperidine-4-carboxamide?
The IUPAC name of 1-(4-bromobenzoyl)-N-[2-(cyclohexen-1-yl)ethyl]piperidine-4-carboxamide (CID 1004016) is 1-(4-bromobenzoyl)-N-[2-(cyclohexen-1-yl)ethyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(4-bromobenzoyl)-N-[2-(cyclohexen-1-yl)ethyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(4-bromobenzoyl)-N-[2-(cyclohexen-1-yl)ethyl]piperidine-4-carboxamide is O=C(NCCC1=CCCCC1)C1CCN(C(=O)c2ccc(Br)cc2)CC1.
What is the InChIKey of 1-(4-bromobenzoyl)-N-[2-(cyclohexen-1-yl)ethyl]piperidine-4-carboxamide?
The InChIKey is HUMZXSHMCDDOIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrN2O2/c22-19-8-6-18(7-9-19)21(26)24-14-11-17(12-15-24)20(25)23-13-10-16-4-2-1-3-5-16/h4,6-9,17H,1-3,5,10-15H2,(H,23,25).
What are the key properties of 1-(4-bromobenzoyl)-N-[2-(cyclohexen-1-yl)ethyl]piperidine-4-carboxamide?
1-(4-bromobenzoyl)-N-[2-(cyclohexen-1-yl)ethyl]piperidine-4-carboxamide has a molecular weight of 419.36 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromobenzoyl)-N-[2-(cyclohexen-1-yl)ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 1004016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).