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

C20H25ClFN3O2 — CID 145208416

IUPACethyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-fluorophenyl]propanoate
SMILESCCOC(=O)CC(c1ccc(F)c(CCl)c1)c1ccc(N(C)N)c(N)c1C
InChIInChI=1S/C20H25ClFN3O2/c1-4-27-19(26)10-16(13-5-7-17(22)14(9-13)11-21)15-6-8-18(25(3)24)20(23)12(15)2/h5-9,16H,4,10-11,23-24H2,1-3H3
InChIKeyLITJQDDRZGZNBE-UHFFFAOYSA-N
MW393.89 g/mol
LogP3.85
Rot. Bonds7

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

ethyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-fluorophenyl]propanoate (PubChem CID 145208416) has the molecular formula C20H25ClFN3O2 and a molecular weight of 393.89 g/mol. Its IUPAC name is ethyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-fluorophenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-fluorophenyl]propanoate
PubChem CID145208416
Molecular FormulaC20H25ClFN3O2
Molecular Weight393.89 g/mol
Exact Mass393.16
IUPAC Nameethyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-fluorophenyl]propanoate
SMILESCCOC(=O)CC(c1ccc(F)c(CCl)c1)c1ccc(N(C)N)c(N)c1C
InChIInChI=1S/C20H25ClFN3O2/c1-4-27-19(26)10-16(13-5-7-17(22)14(9-13)11-21)15-6-8-18(25(3)24)20(23)12(15)2/h5-9,16H,4,10-11,23-24H2,1-3H3
InChIKeyLITJQDDRZGZNBE-UHFFFAOYSA-N
XLogP3.85
TPSA81.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.89
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-fluorophenyl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 4-[3-amino-4-[amino(cyclopropylmethyl)amino]-2-(trifluoromethyl)phenyl]cyclohex-3-ene-1-carboxylate
CID 144469818
Ethyl 3-[3-amino-4-[amino(cyclopropylmethyl)amino]-2-(difluoromethyl)phenyl]-3-[3-(chloromethyl)-4-methylphenyl]propanoate
CID 146412945
Ethyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(chloromethyl)-4-fluorophenyl]propanoate
CID 155178977
3-[3-Amino-4-[amino(ethyl)amino]-2-fluorophenyl]-3-(3-ethyl-4-methylphenyl)-2-methylpropanoic acid
CID 155179032
Ethyl 3-[3-(chloromethyl)-4-methylphenyl]-3-[3-diazenyl-5-methyl-4-(methylamino)phenyl]propanoate
CID 123482486
methyl 3-(3-chloro-2,3-dihydro-1H-inden-5-yl)-3-(1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)-2,2-dimethylpropanoate
CID 135136804
methyl 3-(3-chloro-2,3-dihydro-1H-inden-5-yl)-3-[3-hydrazinyl-2-methyl-4-(methylamino)phenyl]-2,2-dimethylpropanoate
CID 135138771
Methyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethylpropanoate
CID 135138865
Methyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethylpropanoate
CID 135138934
Methyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[4-chloro-3-(chloromethyl)phenyl]-2,2-dimethylpropanoate
CID 135142060
Methyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-(4-chloro-3-methylphenyl)-2,2-dimethylpropanoate
CID 135142292
ethyl (3S)-3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-methylphenyl]propanoate
CID 135142363

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-fluorophenyl]propanoate?
The IUPAC name of ethyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-fluorophenyl]propanoate (CID 145208416) is ethyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-fluorophenyl]propanoate.
What is the SMILES notation for ethyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-fluorophenyl]propanoate?
The canonical SMILES for ethyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-fluorophenyl]propanoate is CCOC(=O)CC(c1ccc(F)c(CCl)c1)c1ccc(N(C)N)c(N)c1C.
What is the InChIKey of ethyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-fluorophenyl]propanoate?
The InChIKey is LITJQDDRZGZNBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClFN3O2/c1-4-27-19(26)10-16(13-5-7-17(22)14(9-13)11-21)15-6-8-18(25(3)24)20(23)12(15)2/h5-9,16H,4,10-11,23-24H2,1-3H3.
What are the key properties of ethyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-fluorophenyl]propanoate?
ethyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-fluorophenyl]propanoate has a molecular weight of 393.89 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-fluorophenyl]propanoate is sourced from PubChem (CID 145208416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).