4-[2-(4-methoxybenzoyl)-6-piperidin-1-ylhexanoyl]benzaldehyde

C26H31NO4 — CID 143530558

IUPAC4-[2-(4-methoxybenzoyl)-6-piperidin-1-ylhexanoyl]benzaldehyde
SMILESCOc1ccc(C(=O)C(CCCCN2CCCCC2)C(=O)c2ccc(C=O)cc2)cc1
InChIInChI=1S/C26H31NO4/c1-31-23-14-12-22(13-15-23)26(30)24(7-3-6-18-27-16-4-2-5-17-27)25(29)21-10-8-20(19-28)9-11-21/h8-15,19,24H,2-7,16-18H2,1H3
InChIKeyXGVZWTRFPRLRQI-UHFFFAOYSA-N
MW421.54 g/mol
LogP4.85
Rot. Bonds11

About 4-[2-(4-methoxybenzoyl)-6-piperidin-1-ylhexanoyl]benzaldehyde

4-[2-(4-methoxybenzoyl)-6-piperidin-1-ylhexanoyl]benzaldehyde (PubChem CID 143530558) has the molecular formula C26H31NO4 and a molecular weight of 421.54 g/mol. Its IUPAC name is 4-[2-(4-methoxybenzoyl)-6-piperidin-1-ylhexanoyl]benzaldehyde.

Molecular Properties

Compound Name4-[2-(4-methoxybenzoyl)-6-piperidin-1-ylhexanoyl]benzaldehyde
PubChem CID143530558
Molecular FormulaC26H31NO4
Molecular Weight421.54 g/mol
Exact Mass421.23
IUPAC Name4-[2-(4-methoxybenzoyl)-6-piperidin-1-ylhexanoyl]benzaldehyde
SMILESCOc1ccc(C(=O)C(CCCCN2CCCCC2)C(=O)c2ccc(C=O)cc2)cc1
InChIInChI=1S/C26H31NO4/c1-31-23-14-12-22(13-15-23)26(30)24(7-3-6-18-27-16-4-2-5-17-27)25(29)21-10-8-20(19-28)9-11-21/h8-15,19,24H,2-7,16-18H2,1H3
InChIKeyXGVZWTRFPRLRQI-UHFFFAOYSA-N
XLogP4.85
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2,4-bis(azepan-1-ylmethyl)-1,5-bis(4-methoxyphenyl)pentane-1,5-dione;dihydrochloride
CID 3064490
1-(4-methoxyphenyl)-2-[methyl(2-pyrrolidin-1-ylethyl)amino]propan-1-one
CID 63207477
1-[4-[3-(diethylamino)propoxy]phenyl]propan-1-one;2-methyl-1-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-one;4-(3-piperidin-1-ylpropoxy)benzaldehyde
CID 172731670
4-(4-methoxybenzoyl)benzaldehyde
CID 56593020
1-(4-methoxyphenyl)-2-pyrrolidin-1-ylheptan-1-one
CID 102144586
1-[6-(4-methoxyphenyl)hexyl]piperidine
CID 129295861
1-(4-methoxyphenyl)-2-piperidin-1-ylpropan-1-one
CID 43227136
1-[3-(4-methoxyphenyl)propyl]piperidine
CID 42640027
4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbaldehyde
CID 46780459
ethyl 2-(4-methoxybenzoyl)octanoate
CID 71505430
2-(4-methoxyphenyl)-N-(3-piperidin-1-ylpropyl)acetamide
CID 92674422
[6-ethenyl-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 19362883

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methoxybenzoyl)-6-piperidin-1-ylhexanoyl]benzaldehyde?
The IUPAC name of 4-[2-(4-methoxybenzoyl)-6-piperidin-1-ylhexanoyl]benzaldehyde (CID 143530558) is 4-[2-(4-methoxybenzoyl)-6-piperidin-1-ylhexanoyl]benzaldehyde.
What is the SMILES notation for 4-[2-(4-methoxybenzoyl)-6-piperidin-1-ylhexanoyl]benzaldehyde?
The canonical SMILES for 4-[2-(4-methoxybenzoyl)-6-piperidin-1-ylhexanoyl]benzaldehyde is COc1ccc(C(=O)C(CCCCN2CCCCC2)C(=O)c2ccc(C=O)cc2)cc1.
What is the InChIKey of 4-[2-(4-methoxybenzoyl)-6-piperidin-1-ylhexanoyl]benzaldehyde?
The InChIKey is XGVZWTRFPRLRQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO4/c1-31-23-14-12-22(13-15-23)26(30)24(7-3-6-18-27-16-4-2-5-17-27)25(29)21-10-8-20(19-28)9-11-21/h8-15,19,24H,2-7,16-18H2,1H3.
What are the key properties of 4-[2-(4-methoxybenzoyl)-6-piperidin-1-ylhexanoyl]benzaldehyde?
4-[2-(4-methoxybenzoyl)-6-piperidin-1-ylhexanoyl]benzaldehyde has a molecular weight of 421.54 g/mol, XLogP of 4.85, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methoxybenzoyl)-6-piperidin-1-ylhexanoyl]benzaldehyde is sourced from PubChem (CID 143530558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).