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

C25H27FN2O2 — CID 9432288

IUPAC(2S)-N-benzhydryl-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]propanamide
SMILESCOc1ccc(CN(C)[C@@H](C)C(=O)NC(c2ccccc2)c2ccccc2)cc1F
InChIInChI=1S/C25H27FN2O2/c1-18(28(2)17-19-14-15-23(30-3)22(26)16-19)25(29)27-24(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-16,18,24H,17H2,1-3H3,(H,27,29)/t18-/m0/s1
InChIKeyKEAKKJHIHGOYRR-SFHVURJKSA-N
MW406.50 g/mol
LogP4.56
Rot. Bonds8

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

(2S)-N-benzhydryl-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]propanamide (PubChem CID 9432288) has the molecular formula C25H27FN2O2 and a molecular weight of 406.50 g/mol. Its IUPAC name is (2S)-N-benzhydryl-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]propanamide.

Molecular Properties

Compound Name(2S)-N-benzhydryl-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]propanamide
PubChem CID9432288
Molecular FormulaC25H27FN2O2
Molecular Weight406.50 g/mol
Exact Mass406.21
IUPAC Name(2S)-N-benzhydryl-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]propanamide
SMILESCOc1ccc(CN(C)[C@@H](C)C(=O)NC(c2ccccc2)c2ccccc2)cc1F
InChIInChI=1S/C25H27FN2O2/c1-18(28(2)17-19-14-15-23(30-3)22(26)16-19)25(29)27-24(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-16,18,24H,17H2,1-3H3,(H,27,29)/t18-/m0/s1
InChIKeyKEAKKJHIHGOYRR-SFHVURJKSA-N
XLogP4.56
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-N-phenylpropanamide
CID 18191621
N-benzyl-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]propanamide
CID 18088306
(2S)-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-N-(2-methoxyphenyl)propanamide
CID 9432375
(2R)-N-benzhydryl-2-[(3-fluorophenyl)methyl-methylamino]propanamide
CID 8516208
(2S)-N-carbamoyl-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]propanamide
CID 8681047
N-benzyl-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-N-methylpropanamide
CID 78795725
3-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]butan-2-one
CID 62023874
(2S)-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-phenylacetamide
CID 51981788
(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
(2R)-N-(3-cyanophenyl)-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]propanamide
CID 9432176
2-(3-fluoro-4-methoxyphenyl)-N-[(1R)-1-phenylethyl]acetamide
CID 9032944

Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzhydryl-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]propanamide?
The IUPAC name of (2S)-N-benzhydryl-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]propanamide (CID 9432288) is (2S)-N-benzhydryl-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]propanamide.
What is the SMILES notation for (2S)-N-benzhydryl-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]propanamide?
The canonical SMILES for (2S)-N-benzhydryl-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]propanamide is COc1ccc(CN(C)[C@@H](C)C(=O)NC(c2ccccc2)c2ccccc2)cc1F.
What is the InChIKey of (2S)-N-benzhydryl-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]propanamide?
The InChIKey is KEAKKJHIHGOYRR-SFHVURJKSA-N. The full InChI is InChI=1S/C25H27FN2O2/c1-18(28(2)17-19-14-15-23(30-3)22(26)16-19)25(29)27-24(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-16,18,24H,17H2,1-3H3,(H,27,29)/t18-/m0/s1.
What are the key properties of (2S)-N-benzhydryl-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]propanamide?
(2S)-N-benzhydryl-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]propanamide has a molecular weight of 406.50 g/mol, XLogP of 4.56, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzhydryl-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]propanamide is sourced from PubChem (CID 9432288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).