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

C15H21Cl2FN3O2+ — CID 8639847

IUPAC[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl]azanium
SMILESCC(C)NC(=O)CNC(=O)C[NH2+][C@H](C)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C15H20Cl2FN3O2/c1-8(2)21-15(23)7-20-14(22)6-19-9(3)10-4-13(18)12(17)5-11(10)16/h4-5,8-9,19H,6-7H2,1-3H3,(H,20,22)(H,21,23)/p+1/t9-/m1/s1
InChIKeyRQJZQHQOQXUAEQ-SECBINFHSA-O
MW365.26 g/mol
LogP1.40
Rot. Bonds7

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

[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl]azanium (PubChem CID 8639847) has the molecular formula C15H21Cl2FN3O2+ and a molecular weight of 365.26 g/mol. Its IUPAC name is [(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl]azanium.

Molecular Properties

Compound Name[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl]azanium
PubChem CID8639847
Molecular FormulaC15H21Cl2FN3O2+
Molecular Weight365.26 g/mol
Exact Mass364.10
IUPAC Name[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl]azanium
SMILESCC(C)NC(=O)CNC(=O)C[NH2+][C@H](C)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C15H20Cl2FN3O2/c1-8(2)21-15(23)7-20-14(22)6-19-9(3)10-4-13(18)12(17)5-11(10)16/h4-5,8-9,19H,6-7H2,1-3H3,(H,20,22)(H,21,23)/p+1/t9-/m1/s1
InChIKeyRQJZQHQOQXUAEQ-SECBINFHSA-O
XLogP1.40
TPSA74.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.26
LogP ≤ 51.40
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

2-[[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]-N-[2-oxo-2-(propan-2-ylamino)ethyl]acetamide
CID 8639848
[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[2-oxo-2-(propylcarbamoylamino)ethyl]azanium
CID 9377247
[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]azanium
CID 9377834
2-[[2-[[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]acetyl]amino]acetamide
CID 8639839
2-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]-N-(2-methylpropyl)acetamide
CID 9377861
[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[2-(3-methoxyanilino)-2-oxoethyl]azanium
CID 9377468
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]azanium
CID 9377850
[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]azanium
CID 8639633
2,4-dichloro-N-ethyl-5-fluoro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 46823565
methyl 2-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]acetate
CID 43228865
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-(diethylamino)acetamide
CID 112799664
[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]azanium
CID 8710709

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl]azanium?
The IUPAC name of [(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl]azanium (CID 8639847) is [(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl]azanium.
What is the SMILES notation for [(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl]azanium?
The canonical SMILES for [(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl]azanium is CC(C)NC(=O)CNC(=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-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl]azanium?
The InChIKey is RQJZQHQOQXUAEQ-SECBINFHSA-O. The full InChI is InChI=1S/C15H20Cl2FN3O2/c1-8(2)21-15(23)7-20-14(22)6-19-9(3)10-4-13(18)12(17)5-11(10)16/h4-5,8-9,19H,6-7H2,1-3H3,(H,20,22)(H,21,23)/p+1/t9-/m1/s1.
What are the key properties of [(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl]azanium?
[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl]azanium has a molecular weight of 365.26 g/mol, XLogP of 1.40, 7 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-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl]azanium is sourced from PubChem (CID 8639847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).