1-[2-hydroxy-3-methyl-4-[4-[methyl-[(6-methyl-2-pyridinyl)methyl]amino]butoxy]phenyl]-3-methylbutan-1-one

C24H34N2O3 — CID 11610999

IUPAC1-[2-hydroxy-3-methyl-4-[4-[methyl-[(6-methyl-2-pyridinyl)methyl]amino]butoxy]phenyl]-3-methylbutan-1-one
SMILESCc1cccc(CN(C)CCCCOc2ccc(C(=O)CC(C)C)c(O)c2C)n1
InChIInChI=1S/C24H34N2O3/c1-17(2)15-22(27)21-11-12-23(19(4)24(21)28)29-14-7-6-13-26(5)16-20-10-8-9-18(3)25-20/h8-12,17,28H,6-7,13-16H2,1-5H3
InChIKeyIQCLPOXSTIMOGI-UHFFFAOYSA-N
MW398.55 g/mol
LogP4.92
Rot. Bonds11

About 1-[2-hydroxy-3-methyl-4-[4-[methyl-[(6-methyl-2-pyridinyl)methyl]amino]butoxy]phenyl]-3-methylbutan-1-one

1-[2-hydroxy-3-methyl-4-[4-[methyl-[(6-methyl-2-pyridinyl)methyl]amino]butoxy]phenyl]-3-methylbutan-1-one (PubChem CID 11610999) has the molecular formula C24H34N2O3 and a molecular weight of 398.55 g/mol. Its IUPAC name is 1-[2-hydroxy-3-methyl-4-[4-[methyl-[(6-methyl-2-pyridinyl)methyl]amino]butoxy]phenyl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[2-hydroxy-3-methyl-4-[4-[methyl-[(6-methyl-2-pyridinyl)methyl]amino]butoxy]phenyl]-3-methylbutan-1-one
PubChem CID11610999
Molecular FormulaC24H34N2O3
Molecular Weight398.55 g/mol
Exact Mass398.26
IUPAC Name1-[2-hydroxy-3-methyl-4-[4-[methyl-[(6-methyl-2-pyridinyl)methyl]amino]butoxy]phenyl]-3-methylbutan-1-one
SMILESCc1cccc(CN(C)CCCCOc2ccc(C(=O)CC(C)C)c(O)c2C)n1
InChIInChI=1S/C24H34N2O3/c1-17(2)15-22(27)21-11-12-23(19(4)24(21)28)29-14-7-6-13-26(5)16-20-10-8-9-18(3)25-20/h8-12,17,28H,6-7,13-16H2,1-5H3
InChIKeyIQCLPOXSTIMOGI-UHFFFAOYSA-N
XLogP4.92
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-3-methyl-4-[4-[methyl-[(6-methyl-2-pyridinyl)methyl]amino]butoxy]phenyl]-3-methylbutan-1-one?
The IUPAC name of 1-[2-hydroxy-3-methyl-4-[4-[methyl-[(6-methyl-2-pyridinyl)methyl]amino]butoxy]phenyl]-3-methylbutan-1-one (CID 11610999) is 1-[2-hydroxy-3-methyl-4-[4-[methyl-[(6-methyl-2-pyridinyl)methyl]amino]butoxy]phenyl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[2-hydroxy-3-methyl-4-[4-[methyl-[(6-methyl-2-pyridinyl)methyl]amino]butoxy]phenyl]-3-methylbutan-1-one?
The canonical SMILES for 1-[2-hydroxy-3-methyl-4-[4-[methyl-[(6-methyl-2-pyridinyl)methyl]amino]butoxy]phenyl]-3-methylbutan-1-one is Cc1cccc(CN(C)CCCCOc2ccc(C(=O)CC(C)C)c(O)c2C)n1.
What is the InChIKey of 1-[2-hydroxy-3-methyl-4-[4-[methyl-[(6-methyl-2-pyridinyl)methyl]amino]butoxy]phenyl]-3-methylbutan-1-one?
The InChIKey is IQCLPOXSTIMOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O3/c1-17(2)15-22(27)21-11-12-23(19(4)24(21)28)29-14-7-6-13-26(5)16-20-10-8-9-18(3)25-20/h8-12,17,28H,6-7,13-16H2,1-5H3.
What are the key properties of 1-[2-hydroxy-3-methyl-4-[4-[methyl-[(6-methyl-2-pyridinyl)methyl]amino]butoxy]phenyl]-3-methylbutan-1-one?
1-[2-hydroxy-3-methyl-4-[4-[methyl-[(6-methyl-2-pyridinyl)methyl]amino]butoxy]phenyl]-3-methylbutan-1-one has a molecular weight of 398.55 g/mol, XLogP of 4.92, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-3-methyl-4-[4-[methyl-[(6-methyl-2-pyridinyl)methyl]amino]butoxy]phenyl]-3-methylbutan-1-one is sourced from PubChem (CID 11610999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).