1-[[2-chloro-3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-4-pentoxypyridin-2-one

C20H26ClFN2O2 — CID 67306439

IUPAC1-[[2-chloro-3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-4-pentoxypyridin-2-one
SMILESCCCCCOc1ccn(Cc2ccc(F)c(CN(C)C)c2Cl)c(=O)c1
InChIInChI=1S/C20H26ClFN2O2/c1-4-5-6-11-26-16-9-10-24(19(25)12-16)13-15-7-8-18(22)17(20(15)21)14-23(2)3/h7-10,12H,4-6,11,13-14H2,1-3H3
InChIKeyADTOUMIHWHHKOO-UHFFFAOYSA-N
MW380.89 g/mol
LogP4.32
Rot. Bonds9

About 1-[[2-chloro-3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-4-pentoxypyridin-2-one

1-[[2-chloro-3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-4-pentoxypyridin-2-one (PubChem CID 67306439) has the molecular formula C20H26ClFN2O2 and a molecular weight of 380.89 g/mol. Its IUPAC name is 1-[[2-chloro-3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-4-pentoxypyridin-2-one.

Molecular Properties

Compound Name1-[[2-chloro-3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-4-pentoxypyridin-2-one
PubChem CID67306439
Molecular FormulaC20H26ClFN2O2
Molecular Weight380.89 g/mol
Exact Mass380.17
IUPAC Name1-[[2-chloro-3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-4-pentoxypyridin-2-one
SMILESCCCCCOc1ccn(Cc2ccc(F)c(CN(C)C)c2Cl)c(=O)c1
InChIInChI=1S/C20H26ClFN2O2/c1-4-5-6-11-26-16-9-10-24(19(25)12-16)13-15-7-8-18(22)17(20(15)21)14-23(2)3/h7-10,12H,4-6,11,13-14H2,1-3H3
InChIKeyADTOUMIHWHHKOO-UHFFFAOYSA-N
XLogP4.32
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.89
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-chloro-3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-4-pentoxypyridin-2-one?
The IUPAC name of 1-[[2-chloro-3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-4-pentoxypyridin-2-one (CID 67306439) is 1-[[2-chloro-3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-4-pentoxypyridin-2-one.
What is the SMILES notation for 1-[[2-chloro-3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-4-pentoxypyridin-2-one?
The canonical SMILES for 1-[[2-chloro-3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-4-pentoxypyridin-2-one is CCCCCOc1ccn(Cc2ccc(F)c(CN(C)C)c2Cl)c(=O)c1.
What is the InChIKey of 1-[[2-chloro-3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-4-pentoxypyridin-2-one?
The InChIKey is ADTOUMIHWHHKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClFN2O2/c1-4-5-6-11-26-16-9-10-24(19(25)12-16)13-15-7-8-18(22)17(20(15)21)14-23(2)3/h7-10,12H,4-6,11,13-14H2,1-3H3.
What are the key properties of 1-[[2-chloro-3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-4-pentoxypyridin-2-one?
1-[[2-chloro-3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-4-pentoxypyridin-2-one has a molecular weight of 380.89 g/mol, XLogP of 4.32, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-chloro-3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-4-pentoxypyridin-2-one is sourced from PubChem (CID 67306439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).