[(1S)-1-(3,4-difluorophenyl)ethyl]-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]azanium

C19H23F2N2O2+ — CID 8638025

IUPAC[(1S)-1-(3,4-difluorophenyl)ethyl]-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]azanium
SMILESCOc1ccc(CNC(=O)[C@H](C)[NH2+][C@@H](C)c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C19H22F2N2O2/c1-12(15-6-9-17(20)18(21)10-15)23-13(2)19(24)22-11-14-4-7-16(25-3)8-5-14/h4-10,12-13,23H,11H2,1-3H3,(H,22,24)/p+1/t12-,13-/m0/s1
InChIKeyCTVSQFPTPFTLPZ-STQMWFEESA-O
MW349.40 g/mol
LogP2.30
Rot. Bonds7

About [(1S)-1-(3,4-difluorophenyl)ethyl]-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]azanium

[(1S)-1-(3,4-difluorophenyl)ethyl]-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]azanium (PubChem CID 8638025) has the molecular formula C19H23F2N2O2+ and a molecular weight of 349.40 g/mol. Its IUPAC name is [(1S)-1-(3,4-difluorophenyl)ethyl]-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]azanium.

Molecular Properties

Compound Name[(1S)-1-(3,4-difluorophenyl)ethyl]-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]azanium
PubChem CID8638025
Molecular FormulaC19H23F2N2O2+
Molecular Weight349.40 g/mol
Exact Mass349.17
IUPAC Name[(1S)-1-(3,4-difluorophenyl)ethyl]-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]azanium
SMILESCOc1ccc(CNC(=O)[C@H](C)[NH2+][C@@H](C)c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C19H22F2N2O2/c1-12(15-6-9-17(20)18(21)10-15)23-13(2)19(24)22-11-14-4-7-16(25-3)8-5-14/h4-10,12-13,23H,11H2,1-3H3,(H,22,24)/p+1/t12-,13-/m0/s1
InChIKeyCTVSQFPTPFTLPZ-STQMWFEESA-O
XLogP2.30
TPSA54.94 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.40
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]azanium
CID 8639404
[(1S)-1-(3,4-difluorophenyl)ethyl]-[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]azanium
CID 8638799
[(1R)-1-(4-bromophenyl)propyl]-[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]azanium
CID 8643309
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-[(1S)-1-naphthalen-1-ylethyl]azanium
CID 8695295
(2S)-2-hydroxy-N-[(4-methoxyphenyl)methyl]propanamide
CID 175748311
[(1S)-1-(3,4-difluorophenyl)ethyl]-[(2R)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium
CID 9043983
3-(3,4-difluorophenyl)-N-[(4-methoxyphenyl)methyl]propanamide
CID 39089240
(2R)-N-[(4-methoxyphenyl)methyl]-2-(propan-2-ylamino)propanamide
CID 9114874
(2S)-2-amino-N-[(4-methoxyphenyl)methyl]propanamide
CID 22690461
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 8867469
(2S)-2-(4-chlorophenoxy)-N-[(4-methoxyphenyl)methyl]propanamide
CID 2711643
(2S)-N-[(3-fluoro-4-methylphenyl)methyl]-2-(6-methoxynaphthalen-2-yl)propanamide
CID 25316643

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(3,4-difluorophenyl)ethyl]-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]azanium?
The IUPAC name of [(1S)-1-(3,4-difluorophenyl)ethyl]-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]azanium (CID 8638025) is [(1S)-1-(3,4-difluorophenyl)ethyl]-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]azanium.
What is the SMILES notation for [(1S)-1-(3,4-difluorophenyl)ethyl]-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]azanium?
The canonical SMILES for [(1S)-1-(3,4-difluorophenyl)ethyl]-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]azanium is COc1ccc(CNC(=O)[C@H](C)[NH2+][C@@H](C)c2ccc(F)c(F)c2)cc1.
What is the InChIKey of [(1S)-1-(3,4-difluorophenyl)ethyl]-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]azanium?
The InChIKey is CTVSQFPTPFTLPZ-STQMWFEESA-O. The full InChI is InChI=1S/C19H22F2N2O2/c1-12(15-6-9-17(20)18(21)10-15)23-13(2)19(24)22-11-14-4-7-16(25-3)8-5-14/h4-10,12-13,23H,11H2,1-3H3,(H,22,24)/p+1/t12-,13-/m0/s1.
What are the key properties of [(1S)-1-(3,4-difluorophenyl)ethyl]-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]azanium?
[(1S)-1-(3,4-difluorophenyl)ethyl]-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]azanium has a molecular weight of 349.40 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(3,4-difluorophenyl)ethyl]-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]azanium is sourced from PubChem (CID 8638025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).