ethyl 3-[3-(chloromethyl)-4-methylphenyl]-3-[3-diazenyl-5-methyl-4-(methylamino)phenyl]propanoate

C21H26ClN3O2 — CID 123482486

IUPACethyl 3-[3-(chloromethyl)-4-methylphenyl]-3-[3-diazenyl-5-methyl-4-(methylamino)phenyl]propanoate
SMILES[H]/N=N/c1cc(C(CC(=O)OCC)c2ccc(C)c(CCl)c2)cc(C)c1NC
InChIInChI=1S/C21H26ClN3O2/c1-5-27-20(26)11-18(15-7-6-13(2)17(9-15)12-22)16-8-14(3)21(24-4)19(10-16)25-23/h6-10,18,23-24H,5,11-12H2,1-4H3/b25-23+
InChIKeyAKPMISSIAZKICL-WJTDDFOZSA-N
MW387.91 g/mol
LogP5.83
Rot. Bonds8

About ethyl 3-[3-(chloromethyl)-4-methylphenyl]-3-[3-diazenyl-5-methyl-4-(methylamino)phenyl]propanoate

ethyl 3-[3-(chloromethyl)-4-methylphenyl]-3-[3-diazenyl-5-methyl-4-(methylamino)phenyl]propanoate (PubChem CID 123482486) has the molecular formula C21H26ClN3O2 and a molecular weight of 387.91 g/mol. Its IUPAC name is ethyl 3-[3-(chloromethyl)-4-methylphenyl]-3-[3-diazenyl-5-methyl-4-(methylamino)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-(chloromethyl)-4-methylphenyl]-3-[3-diazenyl-5-methyl-4-(methylamino)phenyl]propanoate
PubChem CID123482486
Molecular FormulaC21H26ClN3O2
Molecular Weight387.91 g/mol
Exact Mass387.17
IUPAC Nameethyl 3-[3-(chloromethyl)-4-methylphenyl]-3-[3-diazenyl-5-methyl-4-(methylamino)phenyl]propanoate
SMILES[H]/N=N/c1cc(C(CC(=O)OCC)c2ccc(C)c(CCl)c2)cc(C)c1NC
InChIInChI=1S/C21H26ClN3O2/c1-5-27-20(26)11-18(15-7-6-13(2)17(9-15)12-22)16-8-14(3)21(24-4)19(10-16)25-23/h6-10,18,23-24H,5,11-12H2,1-4H3/b25-23+
InChIKeyAKPMISSIAZKICL-WJTDDFOZSA-N
XLogP5.83
TPSA74.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.91
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(chloromethyl)-4-fluorophenyl]propanoate
CID 155178977
ethyl 3-[3-(chloromethyl)-4-methylphenyl]-3-[1-(cyclopropanecarboximidoyl)-2-imino-3-methyl-4-pyridinyl]propanoate
CID 146413336
ethyl (3R)-3-[3-(cyclopropen-1-ylmethyl)-4-methylphenyl]-3-[4-(ethylamino)-3-hydrazinyl-2-methylphenyl]propanoate
CID 145208610
ethyl 3-[3-(chloromethyl)-4-methylphenyl]-3-[1-(cyclopropylmethyl)-4-(difluoromethyl)benzotriazol-5-yl]propanoate
CID 146372110
ethyl 3,3-bis(4-fluorophenyl)propanoate
CID 23522917
1-N,3-dimethylbenzene-1,2-diamine;ethyl 3-[3-(chloromethyl)-4-methylphenyl]-2-methylpropanoate
CID 145208371
ethyl (3R)-3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate
CID 155178960
ethyl 3-[3-(bromomethyl)-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate
CID 118170818
ethyl 2-[3-(chloromethyl)-2,6-dimethylphenyl]acetate
CID 171019746
ethyl 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate
CID 174188754
ethyl 3-(3-ethyl-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate
CID 146372225

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(chloromethyl)-4-methylphenyl]-3-[3-diazenyl-5-methyl-4-(methylamino)phenyl]propanoate?
The IUPAC name of ethyl 3-[3-(chloromethyl)-4-methylphenyl]-3-[3-diazenyl-5-methyl-4-(methylamino)phenyl]propanoate (CID 123482486) is ethyl 3-[3-(chloromethyl)-4-methylphenyl]-3-[3-diazenyl-5-methyl-4-(methylamino)phenyl]propanoate.
What is the SMILES notation for ethyl 3-[3-(chloromethyl)-4-methylphenyl]-3-[3-diazenyl-5-methyl-4-(methylamino)phenyl]propanoate?
The canonical SMILES for ethyl 3-[3-(chloromethyl)-4-methylphenyl]-3-[3-diazenyl-5-methyl-4-(methylamino)phenyl]propanoate is [H]/N=N/c1cc(C(CC(=O)OCC)c2ccc(C)c(CCl)c2)cc(C)c1NC.
What is the InChIKey of ethyl 3-[3-(chloromethyl)-4-methylphenyl]-3-[3-diazenyl-5-methyl-4-(methylamino)phenyl]propanoate?
The InChIKey is AKPMISSIAZKICL-WJTDDFOZSA-N. The full InChI is InChI=1S/C21H26ClN3O2/c1-5-27-20(26)11-18(15-7-6-13(2)17(9-15)12-22)16-8-14(3)21(24-4)19(10-16)25-23/h6-10,18,23-24H,5,11-12H2,1-4H3/b25-23+.
What are the key properties of ethyl 3-[3-(chloromethyl)-4-methylphenyl]-3-[3-diazenyl-5-methyl-4-(methylamino)phenyl]propanoate?
ethyl 3-[3-(chloromethyl)-4-methylphenyl]-3-[3-diazenyl-5-methyl-4-(methylamino)phenyl]propanoate has a molecular weight of 387.91 g/mol, XLogP of 5.83, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(chloromethyl)-4-methylphenyl]-3-[3-diazenyl-5-methyl-4-(methylamino)phenyl]propanoate is sourced from PubChem (CID 123482486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).