ethyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(chloromethyl)-4-fluorophenyl]propanoate

C20H24ClFN2O2 — CID 155178977

IUPACethyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(chloromethyl)-4-fluorophenyl]propanoate
SMILESCCOC(=O)CC(c1ccc(F)c(CCl)c1)c1ccc(NC)c(N)c1C
InChIInChI=1S/C20H24ClFN2O2/c1-4-26-19(25)10-16(13-5-7-17(22)14(9-13)11-21)15-6-8-18(24-3)20(23)12(15)2/h5-9,16,24H,4,10-11,23H2,1-3H3
InChIKeyXKEKKCPNWMDINQ-UHFFFAOYSA-N
MW378.88 g/mol
LogP4.58
Rot. Bonds7

About ethyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(chloromethyl)-4-fluorophenyl]propanoate

ethyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(chloromethyl)-4-fluorophenyl]propanoate (PubChem CID 155178977) has the molecular formula C20H24ClFN2O2 and a molecular weight of 378.88 g/mol. Its IUPAC name is ethyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(chloromethyl)-4-fluorophenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(chloromethyl)-4-fluorophenyl]propanoate
PubChem CID155178977
Molecular FormulaC20H24ClFN2O2
Molecular Weight378.88 g/mol
Exact Mass378.15
IUPAC Nameethyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(chloromethyl)-4-fluorophenyl]propanoate
SMILESCCOC(=O)CC(c1ccc(F)c(CCl)c1)c1ccc(NC)c(N)c1C
InChIInChI=1S/C20H24ClFN2O2/c1-4-26-19(25)10-16(13-5-7-17(22)14(9-13)11-21)15-6-8-18(24-3)20(23)12(15)2/h5-9,16,24H,4,10-11,23H2,1-3H3
InChIKeyXKEKKCPNWMDINQ-UHFFFAOYSA-N
XLogP4.58
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.88
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3R)-3-[3-(hydroxymethyl)-4-methylphenyl]-3-[2-methyl-4-(methylamino)-3-(2-methylhydrazinyl)phenyl]propanoate
CID 163639673
ethyl (3R)-3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate
CID 155178960
ethyl (3R)-3-[3-(cyclopropen-1-ylmethyl)-4-methylphenyl]-3-[4-(ethylamino)-3-hydrazinyl-2-methylphenyl]propanoate
CID 145208610
ethyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-(3,4-dimethylphenyl)propanoate
CID 142376286
ethyl 3-[3-(chloromethyl)-4-methylphenyl]-3-[3-diazenyl-5-methyl-4-(methylamino)phenyl]propanoate
CID 123482486
3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[4-methyl-3-[[3-(pyrazol-1-ylmethyl)piperidin-1-yl]methyl]phenyl]propanoic acid
CID 145208479
3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[4-methyl-3-(spiro[3,5-dihydro-1,4-benzoxazepine-2,1'-cyclobutane]-4-ylmethyl)phenyl]propanoic acid
CID 145208349
ethyl (3S)-3-amino-3-(4-chloro-2-fluorophenyl)propanoate
CID 104980074
ethyl 3,3-bis(4-fluorophenyl)propanoate
CID 23522917
(3R)-3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-ylmethyl)-4-methylphenyl]propanoic acid
CID 166852309
ethyl (3R)-3-amino-3-(4-chloro-2-fluorophenyl)propanoate;hydrochloride
CID 171202939
ethyl 3-[3-amino-4-[[(3R)-4-hydroxy-3-methylbutyl]amino]-2-methylphenyl]-3-[3-[(2,2-dioxo-6-phenylmethoxy-4H-oxathiazin-3-yl)methyl]-4-methylphenyl]propanoate
CID 166061861

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(chloromethyl)-4-fluorophenyl]propanoate?
The IUPAC name of ethyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(chloromethyl)-4-fluorophenyl]propanoate (CID 155178977) is ethyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(chloromethyl)-4-fluorophenyl]propanoate.
What is the SMILES notation for ethyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(chloromethyl)-4-fluorophenyl]propanoate?
The canonical SMILES for ethyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(chloromethyl)-4-fluorophenyl]propanoate is CCOC(=O)CC(c1ccc(F)c(CCl)c1)c1ccc(NC)c(N)c1C.
What is the InChIKey of ethyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(chloromethyl)-4-fluorophenyl]propanoate?
The InChIKey is XKEKKCPNWMDINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClFN2O2/c1-4-26-19(25)10-16(13-5-7-17(22)14(9-13)11-21)15-6-8-18(24-3)20(23)12(15)2/h5-9,16,24H,4,10-11,23H2,1-3H3.
What are the key properties of ethyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(chloromethyl)-4-fluorophenyl]propanoate?
ethyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(chloromethyl)-4-fluorophenyl]propanoate has a molecular weight of 378.88 g/mol, XLogP of 4.58, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(chloromethyl)-4-fluorophenyl]propanoate is sourced from PubChem (CID 155178977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).