3-[[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride

C14H20ClFN2O3 — CID 119911834

IUPAC3-[[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
SMILESCN(CCC(=O)O)CC(=O)N(C)Cc1ccc(F)cc1.Cl
InChIInChI=1S/C14H19FN2O3.ClH/c1-16(8-7-14(19)20)10-13(18)17(2)9-11-3-5-12(15)6-4-11;/h3-6H,7-10H2,1-2H3,(H,19,20);1H
InChIKeyLDQOZYWJOWYMLM-UHFFFAOYSA-N
MW318.78 g/mol
LogP1.61
Rot. Bonds7

About 3-[[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride

3-[[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride (PubChem CID 119911834) has the molecular formula C14H20ClFN2O3 and a molecular weight of 318.78 g/mol. Its IUPAC name is 3-[[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
PubChem CID119911834
Molecular FormulaC14H20ClFN2O3
Molecular Weight318.78 g/mol
Exact Mass318.11
IUPAC Name3-[[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
SMILESCN(CCC(=O)O)CC(=O)N(C)Cc1ccc(F)cc1.Cl
InChIInChI=1S/C14H19FN2O3.ClH/c1-16(8-7-14(19)20)10-13(18)17(2)9-11-3-5-12(15)6-4-11;/h3-6H,7-10H2,1-2H3,(H,19,20);1H
InChIKeyLDQOZYWJOWYMLM-UHFFFAOYSA-N
XLogP1.61
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.78
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[methyl-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]amino]propanoic acid
CID 60986769
3-amino-N-[(4-fluorophenyl)methyl]-N-methylpropanamide
CID 39242618
N-[(4-fluorophenyl)methyl]-N-methyl-2-[methyl(naphthalen-2-ylmethyl)amino]acetamide
CID 27073013
2-[2-(3,5-dimethylphenoxy)ethyl-methylamino]-N-[(4-fluorophenyl)methyl]-N-methylacetamide
CID 99159904
2-(N-ethyl-4-fluoroanilino)-N-[(4-fluorophenyl)methyl]-N-methylacetamide
CID 78826759
3-[tert-butyl-[(4-fluorophenyl)methyl]amino]propanoic acid
CID 54925531
3-[[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl]-methylamino]propanoic acid
CID 119911597
3-[benzyl-[(4-fluorophenyl)methyl]amino]propanoic acid
CID 82327653
3-[(2-amino-2-oxoethyl)-[(4-fluorophenyl)methyl]amino]propanoic acid
CID 82326758
2-[(4-fluorophenyl)methyl-methylamino]-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
CID 18166271
N-(3,4-dichlorophenyl)-2-[[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]-methylamino]acetamide
CID 78787930
3-[[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl]-methylamino]propanoic acid
CID 60987110

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride?
The IUPAC name of 3-[[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride (CID 119911834) is 3-[[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride?
The canonical SMILES for 3-[[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride is CN(CCC(=O)O)CC(=O)N(C)Cc1ccc(F)cc1.Cl.
What is the InChIKey of 3-[[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride?
The InChIKey is LDQOZYWJOWYMLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O3.ClH/c1-16(8-7-14(19)20)10-13(18)17(2)9-11-3-5-12(15)6-4-11;/h3-6H,7-10H2,1-2H3,(H,19,20);1H.
What are the key properties of 3-[[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride?
3-[[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride has a molecular weight of 318.78 g/mol, XLogP of 1.61, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride is sourced from PubChem (CID 119911834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).