2-[3-chloro-4-fluoro-N-[(3-hydroxyphenyl)methyl]anilino]-N-[2-(dimethylamino)ethyl]propanamide

C20H25ClFN3O2 — CID 11610891

IUPAC2-[3-chloro-4-fluoro-N-[(3-hydroxyphenyl)methyl]anilino]-N-[2-(dimethylamino)ethyl]propanamide
SMILESCC(C(=O)NCCN(C)C)N(Cc1cccc(O)c1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C20H25ClFN3O2/c1-14(20(27)23-9-10-24(2)3)25(13-15-5-4-6-17(26)11-15)16-7-8-19(22)18(21)12-16/h4-8,11-12,14,26H,9-10,13H2,1-3H3,(H,23,27)
InChIKeyVBIIREUJAUJPHL-UHFFFAOYSA-N
MW393.89 g/mol
LogP3.26
Rot. Bonds8

About 2-[3-chloro-4-fluoro-N-[(3-hydroxyphenyl)methyl]anilino]-N-[2-(dimethylamino)ethyl]propanamide

2-[3-chloro-4-fluoro-N-[(3-hydroxyphenyl)methyl]anilino]-N-[2-(dimethylamino)ethyl]propanamide (PubChem CID 11610891) has the molecular formula C20H25ClFN3O2 and a molecular weight of 393.89 g/mol. Its IUPAC name is 2-[3-chloro-4-fluoro-N-[(3-hydroxyphenyl)methyl]anilino]-N-[2-(dimethylamino)ethyl]propanamide.

Molecular Properties

Compound Name2-[3-chloro-4-fluoro-N-[(3-hydroxyphenyl)methyl]anilino]-N-[2-(dimethylamino)ethyl]propanamide
PubChem CID11610891
Molecular FormulaC20H25ClFN3O2
Molecular Weight393.89 g/mol
Exact Mass393.16
IUPAC Name2-[3-chloro-4-fluoro-N-[(3-hydroxyphenyl)methyl]anilino]-N-[2-(dimethylamino)ethyl]propanamide
SMILESCC(C(=O)NCCN(C)C)N(Cc1cccc(O)c1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C20H25ClFN3O2/c1-14(20(27)23-9-10-24(2)3)25(13-15-5-4-6-17(26)11-15)16-7-8-19(22)18(21)12-16/h4-8,11-12,14,26H,9-10,13H2,1-3H3,(H,23,27)
InChIKeyVBIIREUJAUJPHL-UHFFFAOYSA-N
XLogP3.26
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.89
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-fluoro-N-[(3-hydroxyphenyl)methyl]anilino]-N-[2-(dimethylamino)ethyl]propanamide?
The IUPAC name of 2-[3-chloro-4-fluoro-N-[(3-hydroxyphenyl)methyl]anilino]-N-[2-(dimethylamino)ethyl]propanamide (CID 11610891) is 2-[3-chloro-4-fluoro-N-[(3-hydroxyphenyl)methyl]anilino]-N-[2-(dimethylamino)ethyl]propanamide.
What is the SMILES notation for 2-[3-chloro-4-fluoro-N-[(3-hydroxyphenyl)methyl]anilino]-N-[2-(dimethylamino)ethyl]propanamide?
The canonical SMILES for 2-[3-chloro-4-fluoro-N-[(3-hydroxyphenyl)methyl]anilino]-N-[2-(dimethylamino)ethyl]propanamide is CC(C(=O)NCCN(C)C)N(Cc1cccc(O)c1)c1ccc(F)c(Cl)c1.
What is the InChIKey of 2-[3-chloro-4-fluoro-N-[(3-hydroxyphenyl)methyl]anilino]-N-[2-(dimethylamino)ethyl]propanamide?
The InChIKey is VBIIREUJAUJPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClFN3O2/c1-14(20(27)23-9-10-24(2)3)25(13-15-5-4-6-17(26)11-15)16-7-8-19(22)18(21)12-16/h4-8,11-12,14,26H,9-10,13H2,1-3H3,(H,23,27).
What are the key properties of 2-[3-chloro-4-fluoro-N-[(3-hydroxyphenyl)methyl]anilino]-N-[2-(dimethylamino)ethyl]propanamide?
2-[3-chloro-4-fluoro-N-[(3-hydroxyphenyl)methyl]anilino]-N-[2-(dimethylamino)ethyl]propanamide has a molecular weight of 393.89 g/mol, XLogP of 3.26, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-fluoro-N-[(3-hydroxyphenyl)methyl]anilino]-N-[2-(dimethylamino)ethyl]propanamide is sourced from PubChem (CID 11610891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).