2-[4-[(5-chloro-3-fluoro-2-hydroxyphenyl)methylamino]piperidin-1-yl]-N,N-dimethylacetamide

C16H23ClFN3O2 — CID 146104505

IUPAC2-[4-[(5-chloro-3-fluoro-2-hydroxyphenyl)methylamino]piperidin-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1CCC(NCc2cc(Cl)cc(F)c2O)CC1
InChIInChI=1S/C16H23ClFN3O2/c1-20(2)15(22)10-21-5-3-13(4-6-21)19-9-11-7-12(17)8-14(18)16(11)23/h7-8,13,19,23H,3-6,9-10H2,1-2H3
InChIKeyKZYBPHGVWZYTCT-UHFFFAOYSA-N
MW343.83 g/mol
LogP1.83
Rot. Bonds5

About 2-[4-[(5-chloro-3-fluoro-2-hydroxyphenyl)methylamino]piperidin-1-yl]-N,N-dimethylacetamide

2-[4-[(5-chloro-3-fluoro-2-hydroxyphenyl)methylamino]piperidin-1-yl]-N,N-dimethylacetamide (PubChem CID 146104505) has the molecular formula C16H23ClFN3O2 and a molecular weight of 343.83 g/mol. Its IUPAC name is 2-[4-[(5-chloro-3-fluoro-2-hydroxyphenyl)methylamino]piperidin-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[4-[(5-chloro-3-fluoro-2-hydroxyphenyl)methylamino]piperidin-1-yl]-N,N-dimethylacetamide
PubChem CID146104505
Molecular FormulaC16H23ClFN3O2
Molecular Weight343.83 g/mol
Exact Mass343.15
IUPAC Name2-[4-[(5-chloro-3-fluoro-2-hydroxyphenyl)methylamino]piperidin-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1CCC(NCc2cc(Cl)cc(F)c2O)CC1
InChIInChI=1S/C16H23ClFN3O2/c1-20(2)15(22)10-21-5-3-13(4-6-21)19-9-11-7-12(17)8-14(18)16(11)23/h7-8,13,19,23H,3-6,9-10H2,1-2H3
InChIKeyKZYBPHGVWZYTCT-UHFFFAOYSA-N
XLogP1.83
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.83
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(4-chloro-2,6-dimethylphenyl)methylamino]piperidin-1-yl]-N,N-dimethylacetamide
CID 84598668
2-[4-[(4-chloro-2-fluorophenyl)methylamino]piperidin-1-yl]acetamide
CID 114841998
2,4-dichloro-6-[[(1-ethylpiperidin-4-yl)amino]methyl]phenol
CID 54917129
2-[4-(2-aminoethylamino)piperidin-1-yl]-N,N-dimethylacetamide
CID 60887213
2-[4-(2-chloro-4-fluoroanilino)piperidin-1-yl]-N,N-dimethylacetamide
CID 43773958
2-[4-(2,2-difluoroethylamino)piperidin-1-yl]-N,N-dimethylacetamide
CID 113303615
2-[4-[(3-fluoro-2-hydroxyphenyl)methylamino]piperidin-1-yl]acetamide
CID 115951528
2-[4-[(2,4,5-trifluorophenyl)methylamino]piperidin-1-yl]acetamide
CID 103792489
N,N-dimethyl-2-[4-(1H-1,2,4-triazol-5-ylmethylamino)piperidin-1-yl]acetamide
CID 54885071
N,N-dimethyl-2-[4-(4,4,4-trifluorobutylamino)piperidin-1-yl]acetamide
CID 81343649
2-[4-[(7-chloroquinazolin-4-yl)amino]piperidin-1-yl]-N,N-dimethylacetamide
CID 133296788
1-[4-[(5-chloro-2-fluorophenyl)methylamino]piperidin-1-yl]-2-methylpropan-1-one
CID 115761707

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-chloro-3-fluoro-2-hydroxyphenyl)methylamino]piperidin-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[4-[(5-chloro-3-fluoro-2-hydroxyphenyl)methylamino]piperidin-1-yl]-N,N-dimethylacetamide (CID 146104505) is 2-[4-[(5-chloro-3-fluoro-2-hydroxyphenyl)methylamino]piperidin-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[4-[(5-chloro-3-fluoro-2-hydroxyphenyl)methylamino]piperidin-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[4-[(5-chloro-3-fluoro-2-hydroxyphenyl)methylamino]piperidin-1-yl]-N,N-dimethylacetamide is CN(C)C(=O)CN1CCC(NCc2cc(Cl)cc(F)c2O)CC1.
What is the InChIKey of 2-[4-[(5-chloro-3-fluoro-2-hydroxyphenyl)methylamino]piperidin-1-yl]-N,N-dimethylacetamide?
The InChIKey is KZYBPHGVWZYTCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClFN3O2/c1-20(2)15(22)10-21-5-3-13(4-6-21)19-9-11-7-12(17)8-14(18)16(11)23/h7-8,13,19,23H,3-6,9-10H2,1-2H3.
What are the key properties of 2-[4-[(5-chloro-3-fluoro-2-hydroxyphenyl)methylamino]piperidin-1-yl]-N,N-dimethylacetamide?
2-[4-[(5-chloro-3-fluoro-2-hydroxyphenyl)methylamino]piperidin-1-yl]-N,N-dimethylacetamide has a molecular weight of 343.83 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-chloro-3-fluoro-2-hydroxyphenyl)methylamino]piperidin-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 146104505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).