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

C49H73N3O6 — CID 172731670

IUPAC1-[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
SMILESCC(C)C(=O)c1ccc(OCCCN2CCCCC2)cc1.CCC(=O)c1ccc(OCCCN(CC)CC)cc1.O=Cc1ccc(OCCCN2CCCCC2)cc1
InChIInChI=1S/C18H27NO2.C16H25NO2.C15H21NO2/c1-15(2)18(20)16-7-9-17(10-8-16)21-14-6-13-19-11-4-3-5-12-19;1-4-16(18)14-8-10-15(11-9-14)19-13-7-12-17(5-2)6-3;17-13-14-5-7-15(8-6-14)18-12-4-11-16-9-2-1-3-10-16/h7-10,15H,3-6,11-14H2,1-2H3;8-11H,4-7,12-13H2,1-3H3;5-8,13H,1-4,9-12H2
InChIKeyHWMGJIGOTSETCQ-UHFFFAOYSA-N
MW800.14 g/mol
LogP9.92
Rot. Bonds22

About 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

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 (PubChem CID 172731670) has the molecular formula C49H73N3O6 and a molecular weight of 800.14 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID172731670
Molecular FormulaC49H73N3O6
Molecular Weight800.14 g/mol
Exact Mass799.55
IUPAC Name1-[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
SMILESCC(C)C(=O)c1ccc(OCCCN2CCCCC2)cc1.CCC(=O)c1ccc(OCCCN(CC)CC)cc1.O=Cc1ccc(OCCCN2CCCCC2)cc1
InChIInChI=1S/C18H27NO2.C16H25NO2.C15H21NO2/c1-15(2)18(20)16-7-9-17(10-8-16)21-14-6-13-19-11-4-3-5-12-19;1-4-16(18)14-8-10-15(11-9-14)19-13-7-12-17(5-2)6-3;17-13-14-5-7-15(8-6-14)18-12-4-11-16-9-2-1-3-10-16/h7-10,15H,3-6,11-14H2,1-2H3;8-11H,4-7,12-13H2,1-3H3;5-8,13H,1-4,9-12H2
InChIKeyHWMGJIGOTSETCQ-UHFFFAOYSA-N
XLogP9.92
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.14
LogP ≤ 59.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(4-methoxybenzoyl)-6-piperidin-1-ylhexanoyl]benzaldehyde
CID 143530558
2-bromo-1-[4-[3-(diethylamino)propoxy]phenyl]ethanone
CID 86591969
N-hydroxy-3-(4-propanoylphenoxy)-N-(1-pyrrolidin-1-ylpropan-2-yl)propanamide
CID 87563452
1,3-bis[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-one
CID 73346061
1-[4-[3-(diethylamino)propoxy]phenyl]-2-phenylpropan-1-one
CID 155387268
N-ethyl-6-(3-piperidin-1-ylpropoxy)-N-propan-2-ylnaphthalene-2-carboxamide
CID 69066079
N,N-diethyl-3-[(3Z)-3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]pyrrolidin-1-yl]propan-1-amine
CID 15516928
4-[[4-(2-methylpropanoyl)phenyl]methoxy]benzaldehyde
CID 87614640
ethane;4-(2-piperidin-1-ylethoxy)benzoic acid
CID 142014809
4-(3-pyrrolidin-1-ylpropoxy)benzamide
CID 91431700
N-butan-2-yl-4-(3-piperidin-1-ylpropoxy)benzamide;heptane
CID 143299998
butane;ethane;1-[3-(4-ethoxyphenyl)propyl]pyrrolidine;4-(4-formylphenoxy)butanamide;propane
CID 143934713

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C(=O)c1ccc(OCCCN2CCCCC2)cc1.CCC(=O)c1ccc(OCCCN(CC)CC)cc1.O=Cc1ccc(OCCCN2CCCCC2)cc1.
What is the InChIKey of 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?
The InChIKey is HWMGJIGOTSETCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2.C16H25NO2.C15H21NO2/c1-15(2)18(20)16-7-9-17(10-8-16)21-14-6-13-19-11-4-3-5-12-19;1-4-16(18)14-8-10-15(11-9-14)19-13-7-12-17(5-2)6-3;17-13-14-5-7-15(8-6-14)18-12-4-11-16-9-2-1-3-10-16/h7-10,15H,3-6,11-14H2,1-2H3;8-11H,4-7,12-13H2,1-3H3;5-8,13H,1-4,9-12H2.
What are the key properties of 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?
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 has a molecular weight of 800.14 g/mol, XLogP of 9.92, 22 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172731670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).