7-[2-[4-[[3-(2-methoxyethoxy)-4-methylphenyl]methyl]piperidin-1-yl]ethyl]-1,2,3,4-tetrahydronaphthalene-1-carbaldehyde

C29H39NO3 — CID 174672494

IUPAC7-[2-[4-[[3-(2-methoxyethoxy)-4-methylphenyl]methyl]piperidin-1-yl]ethyl]-1,2,3,4-tetrahydronaphthalene-1-carbaldehyde
SMILESCOCCOc1cc(CC2CCN(CCc3ccc4c(c3)C(C=O)CCC4)CC2)ccc1C
InChIInChI=1S/C29H39NO3/c1-22-6-7-25(20-29(22)33-17-16-32-2)18-24-11-14-30(15-12-24)13-10-23-8-9-26-4-3-5-27(21-31)28(26)19-23/h6-9,19-21,24,27H,3-5,10-18H2,1-2H3
InChIKeyVOJCDCGKBGVQCR-UHFFFAOYSA-N
MW449.64 g/mol
LogP5.14
Rot. Bonds10

About 7-[2-[4-[[3-(2-methoxyethoxy)-4-methylphenyl]methyl]piperidin-1-yl]ethyl]-1,2,3,4-tetrahydronaphthalene-1-carbaldehyde

7-[2-[4-[[3-(2-methoxyethoxy)-4-methylphenyl]methyl]piperidin-1-yl]ethyl]-1,2,3,4-tetrahydronaphthalene-1-carbaldehyde (PubChem CID 174672494) has the molecular formula C29H39NO3 and a molecular weight of 449.64 g/mol. Its IUPAC name is 7-[2-[4-[[3-(2-methoxyethoxy)-4-methylphenyl]methyl]piperidin-1-yl]ethyl]-1,2,3,4-tetrahydronaphthalene-1-carbaldehyde.

Molecular Properties

Compound Name7-[2-[4-[[3-(2-methoxyethoxy)-4-methylphenyl]methyl]piperidin-1-yl]ethyl]-1,2,3,4-tetrahydronaphthalene-1-carbaldehyde
PubChem CID174672494
Molecular FormulaC29H39NO3
Molecular Weight449.64 g/mol
Exact Mass449.29
IUPAC Name7-[2-[4-[[3-(2-methoxyethoxy)-4-methylphenyl]methyl]piperidin-1-yl]ethyl]-1,2,3,4-tetrahydronaphthalene-1-carbaldehyde
SMILESCOCCOc1cc(CC2CCN(CCc3ccc4c(c3)C(C=O)CCC4)CC2)ccc1C
InChIInChI=1S/C29H39NO3/c1-22-6-7-25(20-29(22)33-17-16-32-2)18-24-11-14-30(15-12-24)13-10-23-8-9-26-4-3-5-27(21-31)28(26)19-23/h6-9,19-21,24,27H,3-5,10-18H2,1-2H3
InChIKeyVOJCDCGKBGVQCR-UHFFFAOYSA-N
XLogP5.14
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.64
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[4-[[3-(2-methoxyethoxy)-4-methylphenyl]methyl]piperidin-1-yl]ethyl]-1,2,3,4-tetrahydronaphthalene-1-carbaldehyde?
The IUPAC name of 7-[2-[4-[[3-(2-methoxyethoxy)-4-methylphenyl]methyl]piperidin-1-yl]ethyl]-1,2,3,4-tetrahydronaphthalene-1-carbaldehyde (CID 174672494) is 7-[2-[4-[[3-(2-methoxyethoxy)-4-methylphenyl]methyl]piperidin-1-yl]ethyl]-1,2,3,4-tetrahydronaphthalene-1-carbaldehyde.
What is the SMILES notation for 7-[2-[4-[[3-(2-methoxyethoxy)-4-methylphenyl]methyl]piperidin-1-yl]ethyl]-1,2,3,4-tetrahydronaphthalene-1-carbaldehyde?
The canonical SMILES for 7-[2-[4-[[3-(2-methoxyethoxy)-4-methylphenyl]methyl]piperidin-1-yl]ethyl]-1,2,3,4-tetrahydronaphthalene-1-carbaldehyde is COCCOc1cc(CC2CCN(CCc3ccc4c(c3)C(C=O)CCC4)CC2)ccc1C.
What is the InChIKey of 7-[2-[4-[[3-(2-methoxyethoxy)-4-methylphenyl]methyl]piperidin-1-yl]ethyl]-1,2,3,4-tetrahydronaphthalene-1-carbaldehyde?
The InChIKey is VOJCDCGKBGVQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39NO3/c1-22-6-7-25(20-29(22)33-17-16-32-2)18-24-11-14-30(15-12-24)13-10-23-8-9-26-4-3-5-27(21-31)28(26)19-23/h6-9,19-21,24,27H,3-5,10-18H2,1-2H3.
What are the key properties of 7-[2-[4-[[3-(2-methoxyethoxy)-4-methylphenyl]methyl]piperidin-1-yl]ethyl]-1,2,3,4-tetrahydronaphthalene-1-carbaldehyde?
7-[2-[4-[[3-(2-methoxyethoxy)-4-methylphenyl]methyl]piperidin-1-yl]ethyl]-1,2,3,4-tetrahydronaphthalene-1-carbaldehyde has a molecular weight of 449.64 g/mol, XLogP of 5.14, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[4-[[3-(2-methoxyethoxy)-4-methylphenyl]methyl]piperidin-1-yl]ethyl]-1,2,3,4-tetrahydronaphthalene-1-carbaldehyde is sourced from PubChem (CID 174672494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).