4-[bromo-[1-[3-(oxan-2-yloxy)propyl]piperidin-4-ylidene]methyl]-N,N-diethylbenzamide

C25H37BrN2O3 — CID 58835354

IUPAC4-[bromo-[1-[3-(oxan-2-yloxy)propyl]piperidin-4-ylidene]methyl]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(C(Br)=C2CCN(CCCOC3CCCCO3)CC2)cc1
InChIInChI=1S/C25H37BrN2O3/c1-3-28(4-2)25(29)22-11-9-20(10-12-22)24(26)21-13-16-27(17-14-21)15-7-19-31-23-8-5-6-18-30-23/h9-12,23H,3-8,13-19H2,1-2H3
InChIKeyMXAOICUSYYHNNG-UHFFFAOYSA-N
MW493.49 g/mol
LogP5.30
Rot. Bonds9

About 4-[bromo-[1-[3-(oxan-2-yloxy)propyl]piperidin-4-ylidene]methyl]-N,N-diethylbenzamide

4-[bromo-[1-[3-(oxan-2-yloxy)propyl]piperidin-4-ylidene]methyl]-N,N-diethylbenzamide (PubChem CID 58835354) has the molecular formula C25H37BrN2O3 and a molecular weight of 493.49 g/mol. Its IUPAC name is 4-[bromo-[1-[3-(oxan-2-yloxy)propyl]piperidin-4-ylidene]methyl]-N,N-diethylbenzamide.

Molecular Properties

Compound Name4-[bromo-[1-[3-(oxan-2-yloxy)propyl]piperidin-4-ylidene]methyl]-N,N-diethylbenzamide
PubChem CID58835354
Molecular FormulaC25H37BrN2O3
Molecular Weight493.49 g/mol
Exact Mass492.20
IUPAC Name4-[bromo-[1-[3-(oxan-2-yloxy)propyl]piperidin-4-ylidene]methyl]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(C(Br)=C2CCN(CCCOC3CCCCO3)CC2)cc1
InChIInChI=1S/C25H37BrN2O3/c1-3-28(4-2)25(29)22-11-9-20(10-12-22)24(26)21-13-16-27(17-14-21)15-7-19-31-23-8-5-6-18-30-23/h9-12,23H,3-8,13-19H2,1-2H3
InChIKeyMXAOICUSYYHNNG-UHFFFAOYSA-N
XLogP5.30
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.49
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(oxan-2-yloxy)butyl]pyrrolidin-2-one
CID 10977596
ethyl 2-[3-(oxan-2-yloxy)propyl]pyrazole-3-carboxylate
CID 166889045
4-[(1-benzylpiperidin-4-ylidene)-bromomethyl]-N,N-diethylbenzamide;4-[bromo(piperidin-4-ylidene)methyl]-N,N-diethylbenzamide;dichloromethane
CID 159372011
4-(3-nitropyrazol-1-yl)-1-[3-[(2R)-oxan-2-yl]oxypropyl]piperidine
CID 100748594
methyl 4-[12-(oxan-2-yloxy)dodecoxy]benzoate
CID 67066837
6-(oxan-2-yloxy)hexyl 4-hydroxybenzoate
CID 19959611
1-[3-[(2R)-oxan-2-yl]oxypropyl]-4-[(1S)-1-pyridin-2-ylethyl]piperazine
CID 124872483
trimethyl-[13-(oxan-2-yloxy)tridecyl]silane
CID 86200856
1-[2-(oxan-2-yloxy)ethyl]pyrazole-4-carboxylic acid
CID 22064747
2-octacosoxyoxane
CID 11214102
1-(1,5-dimethylimidazol-4-yl)-4-(oxan-2-yloxy)butan-1-one
CID 59725815
13-[(2S)-oxan-2-yl]oxytridecan-2-one
CID 129363277

Frequently Asked Questions

What is the IUPAC name of 4-[bromo-[1-[3-(oxan-2-yloxy)propyl]piperidin-4-ylidene]methyl]-N,N-diethylbenzamide?
The IUPAC name of 4-[bromo-[1-[3-(oxan-2-yloxy)propyl]piperidin-4-ylidene]methyl]-N,N-diethylbenzamide (CID 58835354) is 4-[bromo-[1-[3-(oxan-2-yloxy)propyl]piperidin-4-ylidene]methyl]-N,N-diethylbenzamide.
What is the SMILES notation for 4-[bromo-[1-[3-(oxan-2-yloxy)propyl]piperidin-4-ylidene]methyl]-N,N-diethylbenzamide?
The canonical SMILES for 4-[bromo-[1-[3-(oxan-2-yloxy)propyl]piperidin-4-ylidene]methyl]-N,N-diethylbenzamide is CCN(CC)C(=O)c1ccc(C(Br)=C2CCN(CCCOC3CCCCO3)CC2)cc1.
What is the InChIKey of 4-[bromo-[1-[3-(oxan-2-yloxy)propyl]piperidin-4-ylidene]methyl]-N,N-diethylbenzamide?
The InChIKey is MXAOICUSYYHNNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37BrN2O3/c1-3-28(4-2)25(29)22-11-9-20(10-12-22)24(26)21-13-16-27(17-14-21)15-7-19-31-23-8-5-6-18-30-23/h9-12,23H,3-8,13-19H2,1-2H3.
What are the key properties of 4-[bromo-[1-[3-(oxan-2-yloxy)propyl]piperidin-4-ylidene]methyl]-N,N-diethylbenzamide?
4-[bromo-[1-[3-(oxan-2-yloxy)propyl]piperidin-4-ylidene]methyl]-N,N-diethylbenzamide has a molecular weight of 493.49 g/mol, XLogP of 5.30, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bromo-[1-[3-(oxan-2-yloxy)propyl]piperidin-4-ylidene]methyl]-N,N-diethylbenzamide is sourced from PubChem (CID 58835354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).