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

C19H21F2N2O3+ — CID 9376793

IUPAC[(1S)-1-(3,4-difluorophenyl)ethyl]-[2-(2-ethoxycarbonylanilino)-2-oxoethyl]azanium
SMILESCCOC(=O)c1ccccc1NC(=O)C[NH2+][C@@H](C)c1ccc(F)c(F)c1
InChIInChI=1S/C19H20F2N2O3/c1-3-26-19(25)14-6-4-5-7-17(14)23-18(24)11-22-12(2)13-8-9-15(20)16(21)10-13/h4-10,12,22H,3,11H2,1-2H3,(H,23,24)/p+1/t12-/m0/s1
InChIKeyIKSADAPHSLTTTQ-LBPRGKRZSA-O
MW363.38 g/mol
LogP2.40
Rot. Bonds7

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

[(1S)-1-(3,4-difluorophenyl)ethyl]-[2-(2-ethoxycarbonylanilino)-2-oxoethyl]azanium (PubChem CID 9376793) has the molecular formula C19H21F2N2O3+ and a molecular weight of 363.38 g/mol. Its IUPAC name is [(1S)-1-(3,4-difluorophenyl)ethyl]-[2-(2-ethoxycarbonylanilino)-2-oxoethyl]azanium.

Molecular Properties

Compound Name[(1S)-1-(3,4-difluorophenyl)ethyl]-[2-(2-ethoxycarbonylanilino)-2-oxoethyl]azanium
PubChem CID9376793
Molecular FormulaC19H21F2N2O3+
Molecular Weight363.38 g/mol
Exact Mass363.15
IUPAC Name[(1S)-1-(3,4-difluorophenyl)ethyl]-[2-(2-ethoxycarbonylanilino)-2-oxoethyl]azanium
SMILESCCOC(=O)c1ccccc1NC(=O)C[NH2+][C@@H](C)c1ccc(F)c(F)c1
InChIInChI=1S/C19H20F2N2O3/c1-3-26-19(25)14-6-4-5-7-17(14)23-18(24)11-22-12(2)13-8-9-15(20)16(21)10-13/h4-10,12,22H,3,11H2,1-2H3,(H,23,24)/p+1/t12-/m0/s1
InChIKeyIKSADAPHSLTTTQ-LBPRGKRZSA-O
XLogP2.40
TPSA72.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.38
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl]-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium
CID 9376014
[(1R)-1-(3,4-difluorophenyl)ethyl]-[2-oxo-2-(2-phenylanilino)ethyl]azanium
CID 9377059
[2-(2-benzylanilino)-2-oxoethyl]-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium
CID 9377062
[(1R)-1-(3-chlorophenyl)ethyl]-[2-(2-methoxycarbonylanilino)-2-oxoethyl]azanium
CID 9331231
[2-(2,5-dichloroanilino)-2-oxoethyl]-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium
CID 9376397
[(1S)-1-(3,4-difluorophenyl)ethyl]-[2-(4-ethoxyanilino)-2-oxoethyl]azanium
CID 9376801
[2-(2-ethoxycarbonylanilino)-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8620033
ethyl 2-(propanoylamino)benzoate
CID 4190428
ethyl 2-[[2-(2-fluoroanilino)acetyl]amino]benzoate
CID 18929196
[(1S)-1-(2,4-difluorophenyl)ethyl]-[2-(2-methoxycarbonylanilino)-2-oxoethyl]azanium
CID 9370103
ethyl 2-[[2-(4-chloro-2-fluoroanilino)acetyl]amino]benzoate
CID 9099668
ethyl 2-[[2-(4-propan-2-ylphenoxy)acetyl]amino]benzoate
CID 682452

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(3,4-difluorophenyl)ethyl]-[2-(2-ethoxycarbonylanilino)-2-oxoethyl]azanium?
The IUPAC name of [(1S)-1-(3,4-difluorophenyl)ethyl]-[2-(2-ethoxycarbonylanilino)-2-oxoethyl]azanium (CID 9376793) is [(1S)-1-(3,4-difluorophenyl)ethyl]-[2-(2-ethoxycarbonylanilino)-2-oxoethyl]azanium.
What is the SMILES notation for [(1S)-1-(3,4-difluorophenyl)ethyl]-[2-(2-ethoxycarbonylanilino)-2-oxoethyl]azanium?
The canonical SMILES for [(1S)-1-(3,4-difluorophenyl)ethyl]-[2-(2-ethoxycarbonylanilino)-2-oxoethyl]azanium is CCOC(=O)c1ccccc1NC(=O)C[NH2+][C@@H](C)c1ccc(F)c(F)c1.
What is the InChIKey of [(1S)-1-(3,4-difluorophenyl)ethyl]-[2-(2-ethoxycarbonylanilino)-2-oxoethyl]azanium?
The InChIKey is IKSADAPHSLTTTQ-LBPRGKRZSA-O. The full InChI is InChI=1S/C19H20F2N2O3/c1-3-26-19(25)14-6-4-5-7-17(14)23-18(24)11-22-12(2)13-8-9-15(20)16(21)10-13/h4-10,12,22H,3,11H2,1-2H3,(H,23,24)/p+1/t12-/m0/s1.
What are the key properties of [(1S)-1-(3,4-difluorophenyl)ethyl]-[2-(2-ethoxycarbonylanilino)-2-oxoethyl]azanium?
[(1S)-1-(3,4-difluorophenyl)ethyl]-[2-(2-ethoxycarbonylanilino)-2-oxoethyl]azanium has a molecular weight of 363.38 g/mol, XLogP of 2.40, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(3,4-difluorophenyl)ethyl]-[2-(2-ethoxycarbonylanilino)-2-oxoethyl]azanium is sourced from PubChem (CID 9376793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).