4-[[[(1S)-1-(2,5-difluorophenyl)ethyl]amino]methyl]-N-ethylbenzamide

C18H20F2N2O — CID 97099961

IUPAC4-[[[(1S)-1-(2,5-difluorophenyl)ethyl]amino]methyl]-N-ethylbenzamide
SMILESCCNC(=O)c1ccc(CN[C@@H](C)c2cc(F)ccc2F)cc1
InChIInChI=1S/C18H20F2N2O/c1-3-21-18(23)14-6-4-13(5-7-14)11-22-12(2)16-10-15(19)8-9-17(16)20/h4-10,12,22H,3,11H2,1-2H3,(H,21,23)/t12-/m0/s1
InChIKeyQXNXDXFAKOJSDA-LBPRGKRZSA-N
MW318.37 g/mol
LogP3.57
Rot. Bonds6

About 4-[[[(1S)-1-(2,5-difluorophenyl)ethyl]amino]methyl]-N-ethylbenzamide

4-[[[(1S)-1-(2,5-difluorophenyl)ethyl]amino]methyl]-N-ethylbenzamide (PubChem CID 97099961) has the molecular formula C18H20F2N2O and a molecular weight of 318.37 g/mol. Its IUPAC name is 4-[[[(1S)-1-(2,5-difluorophenyl)ethyl]amino]methyl]-N-ethylbenzamide.

Molecular Properties

Compound Name4-[[[(1S)-1-(2,5-difluorophenyl)ethyl]amino]methyl]-N-ethylbenzamide
PubChem CID97099961
Molecular FormulaC18H20F2N2O
Molecular Weight318.37 g/mol
Exact Mass318.15
IUPAC Name4-[[[(1S)-1-(2,5-difluorophenyl)ethyl]amino]methyl]-N-ethylbenzamide
SMILESCCNC(=O)c1ccc(CN[C@@H](C)c2cc(F)ccc2F)cc1
InChIInChI=1S/C18H20F2N2O/c1-3-21-18(23)14-6-4-13(5-7-14)11-22-12(2)16-10-15(19)8-9-17(16)20/h4-10,12,22H,3,11H2,1-2H3,(H,21,23)/t12-/m0/s1
InChIKeyQXNXDXFAKOJSDA-LBPRGKRZSA-N
XLogP3.57
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(2,5-difluorophenyl)ethyl]-4-fluorobenzamide
CID 60737307
2-[1-(2,5-difluorophenyl)ethylamino]acetamide
CID 16773661
1-(2,5-difluorophenyl)-N-[(2,5-difluorophenyl)methyl]ethanamine
CID 43674183
1-(4-ethylphenyl)-2-[(4-fluorophenyl)methylamino]propan-1-one
CID 82100239
N-ethyl-4-[(propan-2-ylcarbamoylamino)methyl]benzamide
CID 9207204
N-ethyl-4-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111230883
4-[[[(1S)-1-(3-fluorophenyl)ethyl]amino]methyl]-N-methylbenzamide
CID 28620365
5-[[1-(2,5-difluorophenyl)ethylamino]methyl]furan-3-carboxylic acid
CID 104608254
N-[1-(2,5-difluorophenyl)ethyl]propan-1-amine
CID 24705464
5-[[1-(2,5-difluorophenyl)ethylamino]methyl]thiophene-3-carboxamide
CID 79613665
N-ethyl-4-[[(4-ethylphenyl)methylcarbamoylamino]methyl]benzamide
CID 119041396
4-N-[(4-chlorophenyl)methyl]-1-N-[(4-fluorophenyl)methyl]benzene-1,4-dicarboxamide
CID 109047229

Frequently Asked Questions

What is the IUPAC name of 4-[[[(1S)-1-(2,5-difluorophenyl)ethyl]amino]methyl]-N-ethylbenzamide?
The IUPAC name of 4-[[[(1S)-1-(2,5-difluorophenyl)ethyl]amino]methyl]-N-ethylbenzamide (CID 97099961) is 4-[[[(1S)-1-(2,5-difluorophenyl)ethyl]amino]methyl]-N-ethylbenzamide.
What is the SMILES notation for 4-[[[(1S)-1-(2,5-difluorophenyl)ethyl]amino]methyl]-N-ethylbenzamide?
The canonical SMILES for 4-[[[(1S)-1-(2,5-difluorophenyl)ethyl]amino]methyl]-N-ethylbenzamide is CCNC(=O)c1ccc(CN[C@@H](C)c2cc(F)ccc2F)cc1.
What is the InChIKey of 4-[[[(1S)-1-(2,5-difluorophenyl)ethyl]amino]methyl]-N-ethylbenzamide?
The InChIKey is QXNXDXFAKOJSDA-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H20F2N2O/c1-3-21-18(23)14-6-4-13(5-7-14)11-22-12(2)16-10-15(19)8-9-17(16)20/h4-10,12,22H,3,11H2,1-2H3,(H,21,23)/t12-/m0/s1.
What are the key properties of 4-[[[(1S)-1-(2,5-difluorophenyl)ethyl]amino]methyl]-N-ethylbenzamide?
4-[[[(1S)-1-(2,5-difluorophenyl)ethyl]amino]methyl]-N-ethylbenzamide has a molecular weight of 318.37 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(1S)-1-(2,5-difluorophenyl)ethyl]amino]methyl]-N-ethylbenzamide is sourced from PubChem (CID 97099961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).