4-[2-methyl-6-(4-phenylanilino)phenyl]-1-[(3-methyl-2-pyridinyl)methyl]piperidine-4-carbaldehyde

C32H33N3O — CID 89062689

IUPAC4-[2-methyl-6-(4-phenylanilino)phenyl]-1-[(3-methyl-2-pyridinyl)methyl]piperidine-4-carbaldehyde
SMILESCc1cccnc1CN1CCC(C=O)(c2c(C)cccc2Nc2ccc(-c3ccccc3)cc2)CC1
InChIInChI=1S/C32H33N3O/c1-24-9-7-19-33-30(24)22-35-20-17-32(23-36,18-21-35)31-25(2)8-6-12-29(31)34-28-15-13-27(14-16-28)26-10-4-3-5-11-26/h3-16,19,23,34H,17-18,20-22H2,1-2H3
InChIKeyODDXBPOGRHGHAA-UHFFFAOYSA-N
MW475.64 g/mol
LogP6.84
Rot. Bonds7

About 4-[2-methyl-6-(4-phenylanilino)phenyl]-1-[(3-methyl-2-pyridinyl)methyl]piperidine-4-carbaldehyde

4-[2-methyl-6-(4-phenylanilino)phenyl]-1-[(3-methyl-2-pyridinyl)methyl]piperidine-4-carbaldehyde (PubChem CID 89062689) has the molecular formula C32H33N3O and a molecular weight of 475.64 g/mol. Its IUPAC name is 4-[2-methyl-6-(4-phenylanilino)phenyl]-1-[(3-methyl-2-pyridinyl)methyl]piperidine-4-carbaldehyde.

Molecular Properties

Compound Name4-[2-methyl-6-(4-phenylanilino)phenyl]-1-[(3-methyl-2-pyridinyl)methyl]piperidine-4-carbaldehyde
PubChem CID89062689
Molecular FormulaC32H33N3O
Molecular Weight475.64 g/mol
Exact Mass475.26
IUPAC Name4-[2-methyl-6-(4-phenylanilino)phenyl]-1-[(3-methyl-2-pyridinyl)methyl]piperidine-4-carbaldehyde
SMILESCc1cccnc1CN1CCC(C=O)(c2c(C)cccc2Nc2ccc(-c3ccccc3)cc2)CC1
InChIInChI=1S/C32H33N3O/c1-24-9-7-19-33-30(24)22-35-20-17-32(23-36,18-21-35)31-25(2)8-6-12-29(31)34-28-15-13-27(14-16-28)26-10-4-3-5-11-26/h3-16,19,23,34H,17-18,20-22H2,1-2H3
InChIKeyODDXBPOGRHGHAA-UHFFFAOYSA-N
XLogP6.84
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.64
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1'-[(3-methyl-2-pyridinyl)methyl]-2-oxo-1-(4-phenylphenyl)spiro[indole-3,4'-piperidine]-4-carbonitrile
CID 25173105
[4-anilino-1-[(3-methyl-2-pyridinyl)methyl]piperidin-4-yl]-(azetidin-1-yl)methanone
CID 155873458
[4-methyl-1-[(3-methyl-2-pyridinyl)methyl]piperidin-4-yl]methanamine
CID 107160723
8-[(3-methyl-2-pyridinyl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane
CID 112550214
N-(2-chlorophenyl)-2-[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]acetamide
CID 165434228
1'-[(3-methyl-2-pyridinyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-one
CID 70711248
1-[(3-methyl-2-pyridinyl)methyl]-2'-oxo-1'-(4-phenylphenyl)spiro[piperidine-4,3'-pyrrolo[2,3-b]pyridine]-6'-carbonitrile
CID 44515071
N-(3-chloro-2-methylphenyl)-2-[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]acetamide
CID 165434250
1-[(3-methyl-2-pyridinyl)methyl]-2'-oxo-1'-(4-phenylphenyl)spiro[piperidine-4,3'-pyrrolo[2,3-b]pyridine]-5'-carbonitrile
CID 44515072
(2-methyl-3-phenylcycloprop-2-en-1-yl)-[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]methanone
CID 70736951
[1-[(3-methyl-2-pyridinyl)methyl]-2'-oxo-1'-(4-phenylphenyl)spiro[piperidine-4,3'-pyrrolo[2,3-b]pyridine]-5'-yl] hydrogen carbonate
CID 89483358
4-methyl-1-[(3-methyl-2-pyridinyl)methyl]piperidine-4-carboximidamide
CID 107162142

Frequently Asked Questions

What is the IUPAC name of 4-[2-methyl-6-(4-phenylanilino)phenyl]-1-[(3-methyl-2-pyridinyl)methyl]piperidine-4-carbaldehyde?
The IUPAC name of 4-[2-methyl-6-(4-phenylanilino)phenyl]-1-[(3-methyl-2-pyridinyl)methyl]piperidine-4-carbaldehyde (CID 89062689) is 4-[2-methyl-6-(4-phenylanilino)phenyl]-1-[(3-methyl-2-pyridinyl)methyl]piperidine-4-carbaldehyde.
What is the SMILES notation for 4-[2-methyl-6-(4-phenylanilino)phenyl]-1-[(3-methyl-2-pyridinyl)methyl]piperidine-4-carbaldehyde?
The canonical SMILES for 4-[2-methyl-6-(4-phenylanilino)phenyl]-1-[(3-methyl-2-pyridinyl)methyl]piperidine-4-carbaldehyde is Cc1cccnc1CN1CCC(C=O)(c2c(C)cccc2Nc2ccc(-c3ccccc3)cc2)CC1.
What is the InChIKey of 4-[2-methyl-6-(4-phenylanilino)phenyl]-1-[(3-methyl-2-pyridinyl)methyl]piperidine-4-carbaldehyde?
The InChIKey is ODDXBPOGRHGHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N3O/c1-24-9-7-19-33-30(24)22-35-20-17-32(23-36,18-21-35)31-25(2)8-6-12-29(31)34-28-15-13-27(14-16-28)26-10-4-3-5-11-26/h3-16,19,23,34H,17-18,20-22H2,1-2H3.
What are the key properties of 4-[2-methyl-6-(4-phenylanilino)phenyl]-1-[(3-methyl-2-pyridinyl)methyl]piperidine-4-carbaldehyde?
4-[2-methyl-6-(4-phenylanilino)phenyl]-1-[(3-methyl-2-pyridinyl)methyl]piperidine-4-carbaldehyde has a molecular weight of 475.64 g/mol, XLogP of 6.84, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methyl-6-(4-phenylanilino)phenyl]-1-[(3-methyl-2-pyridinyl)methyl]piperidine-4-carbaldehyde is sourced from PubChem (CID 89062689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).