3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidine-1-carbaldehyde

C24H29BrN2O — CID 24739386

IUPAC3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidine-1-carbaldehyde
SMILESO=CN1CCCC(c2ccccc2)(C2CCN(Cc3ccc(Br)cc3)CC2)C1
InChIInChI=1S/C24H29BrN2O/c25-23-9-7-20(8-10-23)17-26-15-11-22(12-16-26)24(21-5-2-1-3-6-21)13-4-14-27(18-24)19-28/h1-3,5-10,19,22H,4,11-18H2
InChIKeyZCILIXHTWZDACI-UHFFFAOYSA-N
MW441.41 g/mol
LogP4.85
Rot. Bonds5

About 3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidine-1-carbaldehyde

3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidine-1-carbaldehyde (PubChem CID 24739386) has the molecular formula C24H29BrN2O and a molecular weight of 441.41 g/mol. Its IUPAC name is 3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidine-1-carbaldehyde.

Molecular Properties

Compound Name3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidine-1-carbaldehyde
PubChem CID24739386
Molecular FormulaC24H29BrN2O
Molecular Weight441.41 g/mol
Exact Mass440.15
IUPAC Name3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidine-1-carbaldehyde
SMILESO=CN1CCCC(c2ccccc2)(C2CCN(Cc3ccc(Br)cc3)CC2)C1
InChIInChI=1S/C24H29BrN2O/c25-23-9-7-20(8-10-23)17-26-15-11-22(12-16-26)24(21-5-2-1-3-6-21)13-4-14-27(18-24)19-28/h1-3,5-10,19,22H,4,11-18H2
InChIKeyZCILIXHTWZDACI-UHFFFAOYSA-N
XLogP4.85
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.41
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(+)-1-(1''-(4-Bromobenzyl)-3-phenyl-3,4''-bipiperidin-1-yl)ethanone
CID 24739387
(+/-)-1''-(4-Bromobenzyl)-3-phenyl-3,4''-bipiperidine-1-sulfonamide
CID 24739388
(+/-)-Ethyl 1''-(4-bromobenzyl)-3-phenyl-3,4''-bipiperidine-1-carboxylate
CID 24739555
(+)-2-(1''-(4-Bromobenzyl)-3-phenyl-3,4''-bipiperidin-1-yl)acetamide
CID 24739886
1-[3-[1-[(4-Bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidin-1-yl]propan-1-one
CID 24739888
(+/-)-1''-(4-Bromobenzyl)-3-phenyl-3,4''-bipiperidine-1-carboxamide
CID 24739889
1-[3-[1-[(4-Bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidin-1-yl]-2,2,2-trifluoroethanone
CID 44580902
(+/-)-1''-(4-Bromobenzyl)-3-phenyl-3,4''-bipiperidin-6-one
CID 44580939
2-[3-[1-[(4-Bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidin-1-yl]cyclopropan-1-one
CID 44580903
(E)-3-(4-bromophenyl)-1-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 73330397
3-[1-[(4-Bromophenyl)methyl]piperidin-4-yl]-1-methyl-3-phenylpiperidine-2,6-dione
CID 44580823
3-[1-[(4-Bromophenyl)methyl]piperidin-4-yl]-1-ethyl-3-phenylpiperidine-2,6-dione
CID 44580857

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidine-1-carbaldehyde?
The IUPAC name of 3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidine-1-carbaldehyde (CID 24739386) is 3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidine-1-carbaldehyde.
What is the SMILES notation for 3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidine-1-carbaldehyde?
The canonical SMILES for 3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidine-1-carbaldehyde is O=CN1CCCC(c2ccccc2)(C2CCN(Cc3ccc(Br)cc3)CC2)C1.
What is the InChIKey of 3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidine-1-carbaldehyde?
The InChIKey is ZCILIXHTWZDACI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BrN2O/c25-23-9-7-20(8-10-23)17-26-15-11-22(12-16-26)24(21-5-2-1-3-6-21)13-4-14-27(18-24)19-28/h1-3,5-10,19,22H,4,11-18H2.
What are the key properties of 3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidine-1-carbaldehyde?
3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidine-1-carbaldehyde has a molecular weight of 441.41 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidine-1-carbaldehyde is sourced from PubChem (CID 24739386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).