(2S)-N-carbamoyl-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]propanamide

C13H18FN3O3 — CID 8681047

IUPAC(2S)-N-carbamoyl-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]propanamide
SMILESCOc1ccc(CN(C)[C@@H](C)C(=O)NC(N)=O)cc1F
InChIInChI=1S/C13H18FN3O3/c1-8(12(18)16-13(15)19)17(2)7-9-4-5-11(20-3)10(14)6-9/h4-6,8H,7H2,1-3H3,(H3,15,16,18,19)/t8-/m0/s1
InChIKeyCGFCUJLDXOBNTK-QMMMGPOBSA-N
MW283.30 g/mol
LogP0.85
Rot. Bonds5

About (2S)-N-carbamoyl-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]propanamide

(2S)-N-carbamoyl-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]propanamide (PubChem CID 8681047) has the molecular formula C13H18FN3O3 and a molecular weight of 283.30 g/mol. Its IUPAC name is (2S)-N-carbamoyl-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]propanamide.

Molecular Properties

Compound Name(2S)-N-carbamoyl-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]propanamide
PubChem CID8681047
Molecular FormulaC13H18FN3O3
Molecular Weight283.30 g/mol
Exact Mass283.13
IUPAC Name(2S)-N-carbamoyl-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]propanamide
SMILESCOc1ccc(CN(C)[C@@H](C)C(=O)NC(N)=O)cc1F
InChIInChI=1S/C13H18FN3O3/c1-8(12(18)16-13(15)19)17(2)7-9-4-5-11(20-3)10(14)6-9/h4-6,8H,7H2,1-3H3,(H3,15,16,18,19)/t8-/m0/s1
InChIKeyCGFCUJLDXOBNTK-QMMMGPOBSA-N
XLogP0.85
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]butan-2-one
CID 62023874
2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-N-phenylpropanamide
CID 18191621
(2S)-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-N-(2-methoxyphenyl)propanamide
CID 9432375
N-benzyl-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]propanamide
CID 18088306
methyl N-[(2S)-2-[(3,4-dimethoxyphenyl)methyl-methylamino]propanoyl]carbamate
CID 8845343
(2S)-N-benzhydryl-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]propanamide
CID 9432288
(2R)-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-N-(2,4,6-trimethylphenyl)propanamide
CID 9432531
methyl 4-[[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]propanoylamino]methyl]benzoate
CID 46690122
2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 46809805
(2S)-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 9431803
N-benzyl-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-N-methylpropanamide
CID 78795725
(2S)-2-[(2-amino-2-oxoethyl)-methylamino]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylpropanamide
CID 94453979

Frequently Asked Questions

What is the IUPAC name of (2S)-N-carbamoyl-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]propanamide?
The IUPAC name of (2S)-N-carbamoyl-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]propanamide (CID 8681047) is (2S)-N-carbamoyl-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]propanamide.
What is the SMILES notation for (2S)-N-carbamoyl-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]propanamide?
The canonical SMILES for (2S)-N-carbamoyl-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]propanamide is COc1ccc(CN(C)[C@@H](C)C(=O)NC(N)=O)cc1F.
What is the InChIKey of (2S)-N-carbamoyl-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]propanamide?
The InChIKey is CGFCUJLDXOBNTK-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H18FN3O3/c1-8(12(18)16-13(15)19)17(2)7-9-4-5-11(20-3)10(14)6-9/h4-6,8H,7H2,1-3H3,(H3,15,16,18,19)/t8-/m0/s1.
What are the key properties of (2S)-N-carbamoyl-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]propanamide?
(2S)-N-carbamoyl-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]propanamide has a molecular weight of 283.30 g/mol, XLogP of 0.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-carbamoyl-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]propanamide is sourced from PubChem (CID 8681047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).