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

C20H22F2N3O2+ — CID 9376014

IUPAC[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl]-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium
SMILESC[C@H]([NH2+]CC(=O)Nc1ccccc1C(=O)NC1CC1)c1ccc(F)c(F)c1
InChIInChI=1S/C20H21F2N3O2/c1-12(13-6-9-16(21)17(22)10-13)23-11-19(26)25-18-5-3-2-4-15(18)20(27)24-14-7-8-14/h2-6,9-10,12,14,23H,7-8,11H2,1H3,(H,24,27)(H,25,26)/p+1/t12-/m0/s1
InChIKeyHRYJGXRNNIOPSJ-LBPRGKRZSA-O
MW374.41 g/mol
LogP2.12
Rot. Bonds7

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

[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl]-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium (PubChem CID 9376014) has the molecular formula C20H22F2N3O2+ and a molecular weight of 374.41 g/mol. Its IUPAC name is [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl]-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium.

Molecular Properties

Compound Name[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl]-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium
PubChem CID9376014
Molecular FormulaC20H22F2N3O2+
Molecular Weight374.41 g/mol
Exact Mass374.17
IUPAC Name[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl]-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium
SMILESC[C@H]([NH2+]CC(=O)Nc1ccccc1C(=O)NC1CC1)c1ccc(F)c(F)c1
InChIInChI=1S/C20H21F2N3O2/c1-12(13-6-9-16(21)17(22)10-13)23-11-19(26)25-18-5-3-2-4-15(18)20(27)24-14-7-8-14/h2-6,9-10,12,14,23H,7-8,11H2,1H3,(H,24,27)(H,25,26)/p+1/t12-/m0/s1
InChIKeyHRYJGXRNNIOPSJ-LBPRGKRZSA-O
XLogP2.12
TPSA74.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.41
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

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Related Compounds

[(1S)-1-(3,4-difluorophenyl)ethyl]-[2-(2-ethoxycarbonylanilino)-2-oxoethyl]azanium
CID 9376793
[(1R)-1-(3,4-difluorophenyl)ethyl]-[2-oxo-2-(2-phenylanilino)ethyl]azanium
CID 9377059
[2-(2-cyanoanilino)-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium
CID 9376303
[2-(2-benzylanilino)-2-oxoethyl]-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium
CID 9377062
N-[2-(cyclopropylcarbamoyl)phenyl]-3,4-difluorobenzamide
CID 17434299
[(1S)-1-(3,4-difluorophenyl)ethyl]-[2-(4-fluoroanilino)-2-oxoethyl]azanium
CID 9376531
[2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium
CID 8639286
N-cyclopropyl-2-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]benzamide
CID 9046628
[2-(2-benzoylhydrazinyl)-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium
CID 9375590
[2-(2,5-dichloroanilino)-2-oxoethyl]-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium
CID 9376397
N-cyclopropyl-2-[[2-[ethyl-[1-(4-fluorophenyl)ethyl]amino]acetyl]amino]benzamide
CID 55837800
N-cyclopropyl-2-[3-(propan-2-ylamino)propanoylamino]benzamide
CID 60854322

Frequently Asked Questions

What is the IUPAC name of [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl]-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium?
The IUPAC name of [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl]-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium (CID 9376014) is [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl]-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium.
What is the SMILES notation for [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl]-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium?
The canonical SMILES for [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl]-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium is C[C@H]([NH2+]CC(=O)Nc1ccccc1C(=O)NC1CC1)c1ccc(F)c(F)c1.
What is the InChIKey of [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl]-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium?
The InChIKey is HRYJGXRNNIOPSJ-LBPRGKRZSA-O. The full InChI is InChI=1S/C20H21F2N3O2/c1-12(13-6-9-16(21)17(22)10-13)23-11-19(26)25-18-5-3-2-4-15(18)20(27)24-14-7-8-14/h2-6,9-10,12,14,23H,7-8,11H2,1H3,(H,24,27)(H,25,26)/p+1/t12-/m0/s1.
What are the key properties of [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl]-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium?
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl]-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium has a molecular weight of 374.41 g/mol, XLogP of 2.12, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl]-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium is sourced from PubChem (CID 9376014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).