[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]azanium

C19H22Cl2FN2O2+ — CID 8639404

IUPAC[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]azanium
SMILESCOc1ccc(CNC(=O)[C@@H](C)[NH2+][C@@H](C)c2cc(F)c(Cl)cc2Cl)cc1
InChIInChI=1S/C19H21Cl2FN2O2/c1-11(15-8-18(22)17(21)9-16(15)20)24-12(2)19(25)23-10-13-4-6-14(26-3)7-5-13/h4-9,11-12,24H,10H2,1-3H3,(H,23,25)/p+1/t11-,12+/m0/s1
InChIKeyXNDKJDFWGFZJCV-NWDGAFQWSA-O
MW400.30 g/mol
LogP3.47
Rot. Bonds7

About [(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]azanium

[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]azanium (PubChem CID 8639404) has the molecular formula C19H22Cl2FN2O2+ and a molecular weight of 400.30 g/mol. Its IUPAC name is [(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]azanium.

Molecular Properties

Compound Name[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]azanium
PubChem CID8639404
Molecular FormulaC19H22Cl2FN2O2+
Molecular Weight400.30 g/mol
Exact Mass399.10
IUPAC Name[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]azanium
SMILESCOc1ccc(CNC(=O)[C@@H](C)[NH2+][C@@H](C)c2cc(F)c(Cl)cc2Cl)cc1
InChIInChI=1S/C19H21Cl2FN2O2/c1-11(15-8-18(22)17(21)9-16(15)20)24-12(2)19(25)23-10-13-4-6-14(26-3)7-5-13/h4-9,11-12,24H,10H2,1-3H3,(H,23,25)/p+1/t11-,12+/m0/s1
InChIKeyXNDKJDFWGFZJCV-NWDGAFQWSA-O
XLogP3.47
TPSA54.94 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.30
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-[(4-methoxyphenyl)methyl]urea
CID 9440470
[(1S)-1-(3,4-difluorophenyl)ethyl]-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]azanium
CID 8638025
[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]azanium
CID 8639633
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-[(1S)-1-naphthalen-1-ylethyl]azanium
CID 8695295
[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]azanium
CID 9377226
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]azanium
CID 8639422
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2,4-dichlorobenzoate
CID 7508278
(2S)-2-(4-chlorophenoxy)-N-[(4-methoxyphenyl)methyl]propanamide
CID 2711643
(2S)-2-hydroxy-N-[(4-methoxyphenyl)methyl]propanamide
CID 175748311
(2S)-2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 2110344
(2R)-N-[(4-methoxyphenyl)methyl]-2-(propan-2-ylamino)propanamide
CID 9114874
(2R)-2-(2-fluorophenoxy)-N-[(4-methoxyphenyl)methyl]propanamide
CID 7892059

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]azanium?
The IUPAC name of [(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]azanium (CID 8639404) is [(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]azanium.
What is the SMILES notation for [(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]azanium?
The canonical SMILES for [(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]azanium is COc1ccc(CNC(=O)[C@@H](C)[NH2+][C@@H](C)c2cc(F)c(Cl)cc2Cl)cc1.
What is the InChIKey of [(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]azanium?
The InChIKey is XNDKJDFWGFZJCV-NWDGAFQWSA-O. The full InChI is InChI=1S/C19H21Cl2FN2O2/c1-11(15-8-18(22)17(21)9-16(15)20)24-12(2)19(25)23-10-13-4-6-14(26-3)7-5-13/h4-9,11-12,24H,10H2,1-3H3,(H,23,25)/p+1/t11-,12+/m0/s1.
What are the key properties of [(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]azanium?
[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]azanium has a molecular weight of 400.30 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]azanium is sourced from PubChem (CID 8639404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).