2-[4-[(6-chloro-3-pyridinyl)methylamino]-3-fluorophenoxy]-N,N-dimethylacetamide

C16H17ClFN3O2 — CID 75376703

IUPAC2-[4-[(6-chloro-3-pyridinyl)methylamino]-3-fluorophenoxy]-N,N-dimethylacetamide
SMILESCN(C)C(=O)COc1ccc(NCc2ccc(Cl)nc2)c(F)c1
InChIInChI=1S/C16H17ClFN3O2/c1-21(2)16(22)10-23-12-4-5-14(13(18)7-12)19-8-11-3-6-15(17)20-9-11/h3-7,9,19H,8,10H2,1-2H3
InChIKeyOUYXEPVDGGWYFM-UHFFFAOYSA-N
MW337.78 g/mol
LogP2.95
Rot. Bonds6

About 2-[4-[(6-chloro-3-pyridinyl)methylamino]-3-fluorophenoxy]-N,N-dimethylacetamide

2-[4-[(6-chloro-3-pyridinyl)methylamino]-3-fluorophenoxy]-N,N-dimethylacetamide (PubChem CID 75376703) has the molecular formula C16H17ClFN3O2 and a molecular weight of 337.78 g/mol. Its IUPAC name is 2-[4-[(6-chloro-3-pyridinyl)methylamino]-3-fluorophenoxy]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[4-[(6-chloro-3-pyridinyl)methylamino]-3-fluorophenoxy]-N,N-dimethylacetamide
PubChem CID75376703
Molecular FormulaC16H17ClFN3O2
Molecular Weight337.78 g/mol
Exact Mass337.10
IUPAC Name2-[4-[(6-chloro-3-pyridinyl)methylamino]-3-fluorophenoxy]-N,N-dimethylacetamide
SMILESCN(C)C(=O)COc1ccc(NCc2ccc(Cl)nc2)c(F)c1
InChIInChI=1S/C16H17ClFN3O2/c1-21(2)16(22)10-23-12-4-5-14(13(18)7-12)19-8-11-3-6-15(17)20-9-11/h3-7,9,19H,8,10H2,1-2H3
InChIKeyOUYXEPVDGGWYFM-UHFFFAOYSA-N
XLogP2.95
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.78
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-[4-(but-3-enylamino)-3-fluorophenoxy]-N,N-dimethylacetamide
CID 84584622
2-(3-fluoro-4-methylphenoxy)-N,N-dimethylacetamide
CID 107171377
N-[(6-chloro-3-pyridinyl)methyl]-2,3,4-trifluoroaniline
CID 163207536
2-[(6-chloro-3-pyridinyl)methylamino]-5-fluoro-4-methylbenzamide
CID 71978030
3-[(6-chloro-3-pyridinyl)methylamino]-N,N-dimethylpropanamide
CID 115678460
tert-butyl N-[[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]methyl]carbamate
CID 54483858
methyl 4-[[6-[ethyl(methyl)amino]-3-pyridinyl]methylamino]-3-fluorobenzoate
CID 99799344
2-[3-fluoro-4-(1-hydroxyethyl)phenoxy]-N,N-dimethylacetamide
CID 107719713
2-(3-chloro-4-fluorophenoxy)-N-[(4-fluorophenyl)methyl]-N-methylacetamide
CID 112778755
2-[4-[1-(ethylamino)ethyl]-3-fluorophenoxy]-N,N-dimethylacetamide
CID 107717208
N,N-dimethyl-2-[3-[[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]methyl]phenoxy]acetamide
CID 133338780
2-bromo-N-[(6-chloro-3-pyridinyl)methyl]-4,5-diethoxyaniline
CID 167824126

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-chloro-3-pyridinyl)methylamino]-3-fluorophenoxy]-N,N-dimethylacetamide?
The IUPAC name of 2-[4-[(6-chloro-3-pyridinyl)methylamino]-3-fluorophenoxy]-N,N-dimethylacetamide (CID 75376703) is 2-[4-[(6-chloro-3-pyridinyl)methylamino]-3-fluorophenoxy]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[4-[(6-chloro-3-pyridinyl)methylamino]-3-fluorophenoxy]-N,N-dimethylacetamide?
The canonical SMILES for 2-[4-[(6-chloro-3-pyridinyl)methylamino]-3-fluorophenoxy]-N,N-dimethylacetamide is CN(C)C(=O)COc1ccc(NCc2ccc(Cl)nc2)c(F)c1.
What is the InChIKey of 2-[4-[(6-chloro-3-pyridinyl)methylamino]-3-fluorophenoxy]-N,N-dimethylacetamide?
The InChIKey is OUYXEPVDGGWYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFN3O2/c1-21(2)16(22)10-23-12-4-5-14(13(18)7-12)19-8-11-3-6-15(17)20-9-11/h3-7,9,19H,8,10H2,1-2H3.
What are the key properties of 2-[4-[(6-chloro-3-pyridinyl)methylamino]-3-fluorophenoxy]-N,N-dimethylacetamide?
2-[4-[(6-chloro-3-pyridinyl)methylamino]-3-fluorophenoxy]-N,N-dimethylacetamide has a molecular weight of 337.78 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(6-chloro-3-pyridinyl)methylamino]-3-fluorophenoxy]-N,N-dimethylacetamide is sourced from PubChem (CID 75376703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).