[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium

C21H26F2N3O2+ — CID 8638826

IUPAC[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium
SMILESCCN(CC)C(=O)c1cccc(NC(=O)C[NH2+][C@H](C)c2ccc(F)c(F)c2)c1
InChIInChI=1S/C21H25F2N3O2/c1-4-26(5-2)21(28)16-7-6-8-17(11-16)25-20(27)13-24-14(3)15-9-10-18(22)19(23)12-15/h6-12,14,24H,4-5,13H2,1-3H3,(H,25,27)/p+1/t14-/m1/s1
InChIKeyJHVVFVLQWZFHQQ-CQSZACIVSA-O
MW390.45 g/mol
LogP2.71
Rot. Bonds8

About [2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium

[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium (PubChem CID 8638826) has the molecular formula C21H26F2N3O2+ and a molecular weight of 390.45 g/mol. Its IUPAC name is [2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium.

Molecular Properties

Compound Name[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium
PubChem CID8638826
Molecular FormulaC21H26F2N3O2+
Molecular Weight390.45 g/mol
Exact Mass390.20
IUPAC Name[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium
SMILESCCN(CC)C(=O)c1cccc(NC(=O)C[NH2+][C@H](C)c2ccc(F)c(F)c2)c1
InChIInChI=1S/C21H25F2N3O2/c1-4-26(5-2)21(28)16-7-6-8-17(11-16)25-20(27)13-24-14(3)15-9-10-18(22)19(23)12-15/h6-12,14,24H,4-5,13H2,1-3H3,(H,25,27)/p+1/t14-/m1/s1
InChIKeyJHVVFVLQWZFHQQ-CQSZACIVSA-O
XLogP2.71
TPSA66.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze [2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium with MolForge

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Related Compounds

3-[[2-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]acetyl]amino]-N,N-diethylbenzamide
CID 8638827
[(1S)-1-(3,4-difluorophenyl)ethyl]-[2-(4-fluoroanilino)-2-oxoethyl]azanium
CID 9376531
[2-(3-acetylanilino)-2-oxoethyl]-[(1S)-1-(4-chlorophenyl)ethyl]azanium
CID 9335434
3-[[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]acetyl]amino]-N,N-diethylbenzamide
CID 8637200
[(1S)-1-(3,4-difluorophenyl)ethyl]-[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl]azanium
CID 8638737
[(1R)-1-(4-chlorophenyl)ethyl]-[2-(3-fluoroanilino)-2-oxoethyl]azanium
CID 9336359
[2-(4-tert-butylanilino)-2-oxoethyl]-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium
CID 9376285
[(1S)-1-(3,4-difluorophenyl)ethyl]-[2-(4-ethoxyanilino)-2-oxoethyl]azanium
CID 9376801
N,N-diethyl-3-[[2-(propan-2-ylamino)acetyl]amino]benzamide
CID 54817607
N,N-diethyl-3-[[2-(4-propan-2-ylphenyl)sulfanylacetyl]amino]benzamide
CID 35065040
N,N'-bis[3-(diethylcarbamoyl)phenyl]decanediamide
CID 17194651
[2-(dibenzofuran-2-ylamino)-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium
CID 8710645

Frequently Asked Questions

What is the IUPAC name of [2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium?
The IUPAC name of [2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium (CID 8638826) is [2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium.
What is the SMILES notation for [2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium?
The canonical SMILES for [2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium is CCN(CC)C(=O)c1cccc(NC(=O)C[NH2+][C@H](C)c2ccc(F)c(F)c2)c1.
What is the InChIKey of [2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium?
The InChIKey is JHVVFVLQWZFHQQ-CQSZACIVSA-O. The full InChI is InChI=1S/C21H25F2N3O2/c1-4-26(5-2)21(28)16-7-6-8-17(11-16)25-20(27)13-24-14(3)15-9-10-18(22)19(23)12-15/h6-12,14,24H,4-5,13H2,1-3H3,(H,25,27)/p+1/t14-/m1/s1.
What are the key properties of [2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium?
[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium has a molecular weight of 390.45 g/mol, XLogP of 2.71, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium is sourced from PubChem (CID 8638826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).