[(1S)-1-(3,4-difluorophenyl)ethyl]-[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl]azanium

C18H20F2N3O2+ — CID 8638737

IUPAC[(1S)-1-(3,4-difluorophenyl)ethyl]-[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl]azanium
SMILESCNC(=O)c1ccc(NC(=O)C[NH2+][C@@H](C)c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C18H19F2N3O2/c1-11(13-5-8-15(19)16(20)9-13)22-10-17(24)23-14-6-3-12(4-7-14)18(25)21-2/h3-9,11,22H,10H2,1-2H3,(H,21,25)(H,23,24)/p+1/t11-/m0/s1
InChIKeyUIMQLHRYAIIBQU-NSHDSACASA-O
MW348.37 g/mol
LogP1.59
Rot. Bonds6

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

[(1S)-1-(3,4-difluorophenyl)ethyl]-[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl]azanium (PubChem CID 8638737) has the molecular formula C18H20F2N3O2+ and a molecular weight of 348.37 g/mol. Its IUPAC name is [(1S)-1-(3,4-difluorophenyl)ethyl]-[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl]azanium.

Molecular Properties

Compound Name[(1S)-1-(3,4-difluorophenyl)ethyl]-[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl]azanium
PubChem CID8638737
Molecular FormulaC18H20F2N3O2+
Molecular Weight348.37 g/mol
Exact Mass348.15
IUPAC Name[(1S)-1-(3,4-difluorophenyl)ethyl]-[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl]azanium
SMILESCNC(=O)c1ccc(NC(=O)C[NH2+][C@@H](C)c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C18H19F2N3O2/c1-11(13-5-8-15(19)16(20)9-13)22-10-17(24)23-14-6-3-12(4-7-14)18(25)21-2/h3-9,11,22H,10H2,1-2H3,(H,21,25)(H,23,24)/p+1/t11-/m0/s1
InChIKeyUIMQLHRYAIIBQU-NSHDSACASA-O
XLogP1.59
TPSA74.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

[(1S)-1-(3,4-difluorophenyl)ethyl]-[2-(4-fluoroanilino)-2-oxoethyl]azanium
CID 9376531
[2-(4-tert-butylanilino)-2-oxoethyl]-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium
CID 9376285
[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl]azanium
CID 9001740
[(1S)-1-(3,4-difluorophenyl)ethyl]-[2-(4-ethoxyanilino)-2-oxoethyl]azanium
CID 9376801
[2-[4-(cyanomethyl)anilino]-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium
CID 9044003
[(1R)-1-(furan-2-yl)ethyl]-[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl]azanium
CID 8922088
[2-(2-benzoylhydrazinyl)-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium
CID 9375590
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl]-[(1S)-2-methyl-1-phenylpropyl]azanium
CID 9132977
[2-(4-chloroanilino)-2-oxoethyl]-[(1R)-1-(3-chlorophenyl)ethyl]azanium
CID 9331163
[2-(dibenzofuran-2-ylamino)-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium
CID 8710645
[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium
CID 8638826
[2-(2,5-dichloroanilino)-2-oxoethyl]-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium
CID 9376397

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(3,4-difluorophenyl)ethyl]-[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl]azanium?
The IUPAC name of [(1S)-1-(3,4-difluorophenyl)ethyl]-[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl]azanium (CID 8638737) is [(1S)-1-(3,4-difluorophenyl)ethyl]-[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl]azanium.
What is the SMILES notation for [(1S)-1-(3,4-difluorophenyl)ethyl]-[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl]azanium?
The canonical SMILES for [(1S)-1-(3,4-difluorophenyl)ethyl]-[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl]azanium is CNC(=O)c1ccc(NC(=O)C[NH2+][C@@H](C)c2ccc(F)c(F)c2)cc1.
What is the InChIKey of [(1S)-1-(3,4-difluorophenyl)ethyl]-[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl]azanium?
The InChIKey is UIMQLHRYAIIBQU-NSHDSACASA-O. The full InChI is InChI=1S/C18H19F2N3O2/c1-11(13-5-8-15(19)16(20)9-13)22-10-17(24)23-14-6-3-12(4-7-14)18(25)21-2/h3-9,11,22H,10H2,1-2H3,(H,21,25)(H,23,24)/p+1/t11-/m0/s1.
What are the key properties of [(1S)-1-(3,4-difluorophenyl)ethyl]-[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl]azanium?
[(1S)-1-(3,4-difluorophenyl)ethyl]-[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl]azanium has a molecular weight of 348.37 g/mol, XLogP of 1.59, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(3,4-difluorophenyl)ethyl]-[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl]azanium is sourced from PubChem (CID 8638737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).