N-[4-[1-(dimethylamino)-1-(4-fluorophenyl)-4-hydroxybutyl]-3-(hydroxymethyl)phenyl]acetamide

C21H27FN2O3 — CID 70272104

IUPACN-[4-[1-(dimethylamino)-1-(4-fluorophenyl)-4-hydroxybutyl]-3-(hydroxymethyl)phenyl]acetamide
SMILESCC(=O)Nc1ccc(C(CCCO)(c2ccc(F)cc2)N(C)C)c(CO)c1
InChIInChI=1S/C21H27FN2O3/c1-15(27)23-19-9-10-20(16(13-19)14-26)21(24(2)3,11-4-12-25)17-5-7-18(22)8-6-17/h5-10,13,25-26H,4,11-12,14H2,1-3H3,(H,23,27)
InChIKeyOPSSLNGOQMAAMM-UHFFFAOYSA-N
MW374.46 g/mol
LogP2.85
Rot. Bonds8

About N-[4-[1-(dimethylamino)-1-(4-fluorophenyl)-4-hydroxybutyl]-3-(hydroxymethyl)phenyl]acetamide

N-[4-[1-(dimethylamino)-1-(4-fluorophenyl)-4-hydroxybutyl]-3-(hydroxymethyl)phenyl]acetamide (PubChem CID 70272104) has the molecular formula C21H27FN2O3 and a molecular weight of 374.46 g/mol. Its IUPAC name is N-[4-[1-(dimethylamino)-1-(4-fluorophenyl)-4-hydroxybutyl]-3-(hydroxymethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[1-(dimethylamino)-1-(4-fluorophenyl)-4-hydroxybutyl]-3-(hydroxymethyl)phenyl]acetamide
PubChem CID70272104
Molecular FormulaC21H27FN2O3
Molecular Weight374.46 g/mol
Exact Mass374.20
IUPAC NameN-[4-[1-(dimethylamino)-1-(4-fluorophenyl)-4-hydroxybutyl]-3-(hydroxymethyl)phenyl]acetamide
SMILESCC(=O)Nc1ccc(C(CCCO)(c2ccc(F)cc2)N(C)C)c(CO)c1
InChIInChI=1S/C21H27FN2O3/c1-15(27)23-19-9-10-20(16(13-19)14-26)21(24(2)3,11-4-12-25)17-5-7-18(22)8-6-17/h5-10,13,25-26H,4,11-12,14H2,1-3H3,(H,23,27)
InChIKeyOPSSLNGOQMAAMM-UHFFFAOYSA-N
XLogP2.85
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(dimethylamino)-1-(4-fluorophenyl)-4-hydroxybutyl]-3-(hydroxymethyl)phenyl]acetamide?
The IUPAC name of N-[4-[1-(dimethylamino)-1-(4-fluorophenyl)-4-hydroxybutyl]-3-(hydroxymethyl)phenyl]acetamide (CID 70272104) is N-[4-[1-(dimethylamino)-1-(4-fluorophenyl)-4-hydroxybutyl]-3-(hydroxymethyl)phenyl]acetamide.
What is the SMILES notation for N-[4-[1-(dimethylamino)-1-(4-fluorophenyl)-4-hydroxybutyl]-3-(hydroxymethyl)phenyl]acetamide?
The canonical SMILES for N-[4-[1-(dimethylamino)-1-(4-fluorophenyl)-4-hydroxybutyl]-3-(hydroxymethyl)phenyl]acetamide is CC(=O)Nc1ccc(C(CCCO)(c2ccc(F)cc2)N(C)C)c(CO)c1.
What is the InChIKey of N-[4-[1-(dimethylamino)-1-(4-fluorophenyl)-4-hydroxybutyl]-3-(hydroxymethyl)phenyl]acetamide?
The InChIKey is OPSSLNGOQMAAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN2O3/c1-15(27)23-19-9-10-20(16(13-19)14-26)21(24(2)3,11-4-12-25)17-5-7-18(22)8-6-17/h5-10,13,25-26H,4,11-12,14H2,1-3H3,(H,23,27).
What are the key properties of N-[4-[1-(dimethylamino)-1-(4-fluorophenyl)-4-hydroxybutyl]-3-(hydroxymethyl)phenyl]acetamide?
N-[4-[1-(dimethylamino)-1-(4-fluorophenyl)-4-hydroxybutyl]-3-(hydroxymethyl)phenyl]acetamide has a molecular weight of 374.46 g/mol, XLogP of 2.85, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(dimethylamino)-1-(4-fluorophenyl)-4-hydroxybutyl]-3-(hydroxymethyl)phenyl]acetamide is sourced from PubChem (CID 70272104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).