1-[4-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propoxy]phenyl]ethanone;1-[4-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propoxy]phenyl]ethanone;1-[4-[3-(4-methylpiperidin-1-yl)propoxy]phenyl]ethanone;4-(3-piperidin-1-ylpropoxy)benzaldehyde;1-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-one

C85H125N5O10 — CID 173252735

IUPAC1-[4-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propoxy]phenyl]ethanone;1-[4-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propoxy]phenyl]ethanone;1-[4-[3-(4-methylpiperidin-1-yl)propoxy]phenyl]ethanone;4-(3-piperidin-1-ylpropoxy)benzaldehyde;1-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-one
SMILESCC(=O)c1ccc(OCCCN2CCC(C)CC2)cc1.CC(=O)c1ccc(OCCCN2C[C@@H](C)C[C@H](C)C2)cc1.CC(=O)c1ccc(OCCCN2C[C@H](C)C[C@H](C)C2)cc1.CCC(=O)c1ccc(OCCCN2CCCCC2)cc1.O=Cc1ccc(OCCCN2CCCCC2)cc1
InChIInChI=1S/2C18H27NO2.2C17H25NO2.C15H21NO2/c2*1-14-11-15(2)13-19(12-14)9-4-10-21-18-7-5-17(6-8-18)16(3)20;1-14-8-11-18(12-9-14)10-3-13-20-17-6-4-16(5-7-17)15(2)19;1-2-17(19)15-7-9-16(10-8-15)20-14-6-13-18-11-4-3-5-12-18;17-13-14-5-7-15(8-6-14)18-12-4-11-16-9-2-1-3-10-16/h2*5-8,14-15H,4,9-13H2,1-3H3;4-7,14H,3,8-13H2,1-2H3;7-10H,2-6,11-14H2,1H3;5-8,13H,1-4,9-12H2/t14-,15+;14-,15-;;;/m.0.../s1
InChIKeyHVZPNPPALHTGEZ-CJHYJHSNSA-N
MW1376.96 g/mol
LogP16.95
Rot. Bonds31

About 1-[4-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propoxy]phenyl]ethanone;1-[4-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propoxy]phenyl]ethanone;1-[4-[3-(4-methylpiperidin-1-yl)propoxy]phenyl]ethanone;4-(3-piperidin-1-ylpropoxy)benzaldehyde;1-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-one

1-[4-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propoxy]phenyl]ethanone;1-[4-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propoxy]phenyl]ethanone;1-[4-[3-(4-methylpiperidin-1-yl)propoxy]phenyl]ethanone;4-(3-piperidin-1-ylpropoxy)benzaldehyde;1-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-one (PubChem CID 173252735) has the molecular formula C85H125N5O10 and a molecular weight of 1376.96 g/mol. Its IUPAC name is 1-[4-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propoxy]phenyl]ethanone;1-[4-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propoxy]phenyl]ethanone;1-[4-[3-(4-methylpiperidin-1-yl)propoxy]phenyl]ethanone;4-(3-piperidin-1-ylpropoxy)benzaldehyde;1-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-one.

Molecular Properties

Compound Name1-[4-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propoxy]phenyl]ethanone;1-[4-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propoxy]phenyl]ethanone;1-[4-[3-(4-methylpiperidin-1-yl)propoxy]phenyl]ethanone;4-(3-piperidin-1-ylpropoxy)benzaldehyde;1-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-one
PubChem CID173252735
Molecular FormulaC85H125N5O10
Molecular Weight1376.96 g/mol
Exact Mass1375.94
IUPAC Name1-[4-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propoxy]phenyl]ethanone;1-[4-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propoxy]phenyl]ethanone;1-[4-[3-(4-methylpiperidin-1-yl)propoxy]phenyl]ethanone;4-(3-piperidin-1-ylpropoxy)benzaldehyde;1-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-one
SMILESCC(=O)c1ccc(OCCCN2CCC(C)CC2)cc1.CC(=O)c1ccc(OCCCN2C[C@@H](C)C[C@H](C)C2)cc1.CC(=O)c1ccc(OCCCN2C[C@H](C)C[C@H](C)C2)cc1.CCC(=O)c1ccc(OCCCN2CCCCC2)cc1.O=Cc1ccc(OCCCN2CCCCC2)cc1
InChIInChI=1S/2C18H27NO2.2C17H25NO2.C15H21NO2/c2*1-14-11-15(2)13-19(12-14)9-4-10-21-18-7-5-17(6-8-18)16(3)20;1-14-8-11-18(12-9-14)10-3-13-20-17-6-4-16(5-7-17)15(2)19;1-2-17(19)15-7-9-16(10-8-15)20-14-6-13-18-11-4-3-5-12-18;17-13-14-5-7-15(8-6-14)18-12-4-11-16-9-2-1-3-10-16/h2*5-8,14-15H,4,9-13H2,1-3H3;4-7,14H,3,8-13H2,1-2H3;7-10H,2-6,11-14H2,1H3;5-8,13H,1-4,9-12H2/t14-,15+;14-,15-;;;/m.0.../s1
InChIKeyHVZPNPPALHTGEZ-CJHYJHSNSA-N
XLogP16.95
TPSA147.70 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds31
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001376.96
LogP ≤ 516.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 1-[4-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propoxy]phenyl]ethanone;1-[4-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propoxy]phenyl]ethanone;1-[4-[3-(4-methylpiperidin-1-yl)propoxy]phenyl]ethanone;4-(3-piperidin-1-ylpropoxy)benzaldehyde;1-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propoxy]phenyl]ethanone;1-[4-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propoxy]phenyl]ethanone;1-[4-[3-(4-methylpiperidin-1-yl)propoxy]phenyl]ethanone;4-(3-piperidin-1-ylpropoxy)benzaldehyde;1-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-one?
The IUPAC name of 1-[4-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propoxy]phenyl]ethanone;1-[4-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propoxy]phenyl]ethanone;1-[4-[3-(4-methylpiperidin-1-yl)propoxy]phenyl]ethanone;4-(3-piperidin-1-ylpropoxy)benzaldehyde;1-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-one (CID 173252735) is 1-[4-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propoxy]phenyl]ethanone;1-[4-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propoxy]phenyl]ethanone;1-[4-[3-(4-methylpiperidin-1-yl)propoxy]phenyl]ethanone;4-(3-piperidin-1-ylpropoxy)benzaldehyde;1-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-one.
What is the SMILES notation for 1-[4-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propoxy]phenyl]ethanone;1-[4-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propoxy]phenyl]ethanone;1-[4-[3-(4-methylpiperidin-1-yl)propoxy]phenyl]ethanone;4-(3-piperidin-1-ylpropoxy)benzaldehyde;1-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-one?
The canonical SMILES for 1-[4-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propoxy]phenyl]ethanone;1-[4-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propoxy]phenyl]ethanone;1-[4-[3-(4-methylpiperidin-1-yl)propoxy]phenyl]ethanone;4-(3-piperidin-1-ylpropoxy)benzaldehyde;1-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-one is CC(=O)c1ccc(OCCCN2CCC(C)CC2)cc1.CC(=O)c1ccc(OCCCN2C[C@@H](C)C[C@H](C)C2)cc1.CC(=O)c1ccc(OCCCN2C[C@H](C)C[C@H](C)C2)cc1.CCC(=O)c1ccc(OCCCN2CCCCC2)cc1.O=Cc1ccc(OCCCN2CCCCC2)cc1.
What is the InChIKey of 1-[4-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propoxy]phenyl]ethanone;1-[4-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propoxy]phenyl]ethanone;1-[4-[3-(4-methylpiperidin-1-yl)propoxy]phenyl]ethanone;4-(3-piperidin-1-ylpropoxy)benzaldehyde;1-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-one?
The InChIKey is HVZPNPPALHTGEZ-CJHYJHSNSA-N. The full InChI is InChI=1S/2C18H27NO2.2C17H25NO2.C15H21NO2/c2*1-14-11-15(2)13-19(12-14)9-4-10-21-18-7-5-17(6-8-18)16(3)20;1-14-8-11-18(12-9-14)10-3-13-20-17-6-4-16(5-7-17)15(2)19;1-2-17(19)15-7-9-16(10-8-15)20-14-6-13-18-11-4-3-5-12-18;17-13-14-5-7-15(8-6-14)18-12-4-11-16-9-2-1-3-10-16/h2*5-8,14-15H,4,9-13H2,1-3H3;4-7,14H,3,8-13H2,1-2H3;7-10H,2-6,11-14H2,1H3;5-8,13H,1-4,9-12H2/t14-,15+;14-,15-;;;/m.0.../s1.
What are the key properties of 1-[4-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propoxy]phenyl]ethanone;1-[4-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propoxy]phenyl]ethanone;1-[4-[3-(4-methylpiperidin-1-yl)propoxy]phenyl]ethanone;4-(3-piperidin-1-ylpropoxy)benzaldehyde;1-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-one?
1-[4-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propoxy]phenyl]ethanone;1-[4-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propoxy]phenyl]ethanone;1-[4-[3-(4-methylpiperidin-1-yl)propoxy]phenyl]ethanone;4-(3-piperidin-1-ylpropoxy)benzaldehyde;1-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-one has a molecular weight of 1376.96 g/mol, XLogP of 16.95, 31 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propoxy]phenyl]ethanone;1-[4-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propoxy]phenyl]ethanone;1-[4-[3-(4-methylpiperidin-1-yl)propoxy]phenyl]ethanone;4-(3-piperidin-1-ylpropoxy)benzaldehyde;1-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-one is sourced from PubChem (CID 173252735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).