[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[2-oxo-2-(propylcarbamoylamino)ethyl]azanium

C14H19Cl2FN3O2+ — CID 9377247

IUPAC[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[2-oxo-2-(propylcarbamoylamino)ethyl]azanium
SMILESCCCNC(=O)NC(=O)C[NH2+][C@H](C)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C14H18Cl2FN3O2/c1-3-4-18-14(22)20-13(21)7-19-8(2)9-5-12(17)11(16)6-10(9)15/h5-6,8,19H,3-4,7H2,1-2H3,(H2,18,20,21,22)/p+1/t8-/m1/s1
InChIKeyXBDYMWUIYKBRPI-MRVPVSSYSA-O
MW351.23 g/mol
LogP1.99
Rot. Bonds6

About [(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[2-oxo-2-(propylcarbamoylamino)ethyl]azanium

[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[2-oxo-2-(propylcarbamoylamino)ethyl]azanium (PubChem CID 9377247) has the molecular formula C14H19Cl2FN3O2+ and a molecular weight of 351.23 g/mol. Its IUPAC name is [(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[2-oxo-2-(propylcarbamoylamino)ethyl]azanium.

Molecular Properties

Compound Name[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[2-oxo-2-(propylcarbamoylamino)ethyl]azanium
PubChem CID9377247
Molecular FormulaC14H19Cl2FN3O2+
Molecular Weight351.23 g/mol
Exact Mass350.08
IUPAC Name[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[2-oxo-2-(propylcarbamoylamino)ethyl]azanium
SMILESCCCNC(=O)NC(=O)C[NH2+][C@H](C)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C14H18Cl2FN3O2/c1-3-4-18-14(22)20-13(21)7-19-8(2)9-5-12(17)11(16)6-10(9)15/h5-6,8,19H,3-4,7H2,1-2H3,(H2,18,20,21,22)/p+1/t8-/m1/s1
InChIKeyXBDYMWUIYKBRPI-MRVPVSSYSA-O
XLogP1.99
TPSA74.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.23
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

[(1S)-1-(2,4-difluorophenyl)ethyl]-[2-oxo-2-(propylcarbamoylamino)ethyl]azanium
CID 9368960
[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl]azanium
CID 8639847
[(1S)-1-naphthalen-1-ylethyl]-[2-oxo-2-(propylcarbamoylamino)ethyl]azanium
CID 9396559
[(1R)-1-(2,4-dichlorophenyl)ethyl]-[2-(2-methylpropylcarbamoylamino)-2-oxoethyl]azanium
CID 9253725
[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]azanium
CID 9377834
[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]azanium
CID 8639633
[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[2-(3-methoxyanilino)-2-oxoethyl]azanium
CID 9377468
[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]azanium
CID 8710709
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]azanium
CID 9377850
[(1R)-2-methyl-1-phenylpropyl]-[2-oxo-2-(propylcarbamoylamino)ethyl]azanium
CID 9132326
2-(2,4-dichloro-5-fluorophenyl)-4-methyl-N-propylpentan-3-amine
CID 79298947
3-(2,4-dichloro-5-fluorophenyl)-N-propylbutan-2-amine
CID 66438321

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[2-oxo-2-(propylcarbamoylamino)ethyl]azanium?
The IUPAC name of [(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[2-oxo-2-(propylcarbamoylamino)ethyl]azanium (CID 9377247) is [(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[2-oxo-2-(propylcarbamoylamino)ethyl]azanium.
What is the SMILES notation for [(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[2-oxo-2-(propylcarbamoylamino)ethyl]azanium?
The canonical SMILES for [(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[2-oxo-2-(propylcarbamoylamino)ethyl]azanium is CCCNC(=O)NC(=O)C[NH2+][C@H](C)c1cc(F)c(Cl)cc1Cl.
What is the InChIKey of [(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[2-oxo-2-(propylcarbamoylamino)ethyl]azanium?
The InChIKey is XBDYMWUIYKBRPI-MRVPVSSYSA-O. The full InChI is InChI=1S/C14H18Cl2FN3O2/c1-3-4-18-14(22)20-13(21)7-19-8(2)9-5-12(17)11(16)6-10(9)15/h5-6,8,19H,3-4,7H2,1-2H3,(H2,18,20,21,22)/p+1/t8-/m1/s1.
What are the key properties of [(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[2-oxo-2-(propylcarbamoylamino)ethyl]azanium?
[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[2-oxo-2-(propylcarbamoylamino)ethyl]azanium has a molecular weight of 351.23 g/mol, XLogP of 1.99, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[2-oxo-2-(propylcarbamoylamino)ethyl]azanium is sourced from PubChem (CID 9377247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).