ethyl 3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-(methylaminomethyl)phenyl]propanoate

C23H30N4O3 — CID 118170836

IUPACethyl 3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-(methylaminomethyl)phenyl]propanoate
SMILESCCOC(=O)CC(c1ccc(C)c(CNC)c1)c1cc(OC)c2c(nnn2C)c1C
InChIInChI=1S/C23H30N4O3/c1-7-30-21(28)12-19(16-9-8-14(2)17(10-16)13-24-4)18-11-20(29-6)23-22(15(18)3)25-26-27(23)5/h8-11,19,24H,7,12-13H2,1-6H3
InChIKeyXBLTXADSKYLPLT-UHFFFAOYSA-N
MW410.52 g/mol
LogP3.40
Rot. Bonds8

About ethyl 3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-(methylaminomethyl)phenyl]propanoate

ethyl 3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-(methylaminomethyl)phenyl]propanoate (PubChem CID 118170836) has the molecular formula C23H30N4O3 and a molecular weight of 410.52 g/mol. Its IUPAC name is ethyl 3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-(methylaminomethyl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-(methylaminomethyl)phenyl]propanoate
PubChem CID118170836
Molecular FormulaC23H30N4O3
Molecular Weight410.52 g/mol
Exact Mass410.23
IUPAC Nameethyl 3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-(methylaminomethyl)phenyl]propanoate
SMILESCCOC(=O)CC(c1ccc(C)c(CNC)c1)c1cc(OC)c2c(nnn2C)c1C
InChIInChI=1S/C23H30N4O3/c1-7-30-21(28)12-19(16-9-8-14(2)17(10-16)13-24-4)18-11-20(29-6)23-22(15(18)3)25-26-27(23)5/h8-11,19,24H,7,12-13H2,1-6H3
InChIKeyXBLTXADSKYLPLT-UHFFFAOYSA-N
XLogP3.40
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)propanoate
CID 122653353
methyl (3R)-3-(1,4-dimethylbenzotriazol-5-yl)-3-(3-ethyl-4-methylphenyl)propanoate
CID 135163487
ethyl 3-[3-(bromomethyl)-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate
CID 118170818
methyl 3-[3-[(6-hydroxy-2,2-dioxo-4H-oxathiazin-3-yl)methyl]-4-methylphenyl]-3-[7-(5-hydroxypentoxy)-1,4-dimethylbenzotriazol-5-yl]propanoate
CID 166061543
methyl 3-[7-(5-chloropentoxy)-1,4-dimethylbenzotriazol-5-yl]-3-[3-[(6-hydroxy-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methylphenyl]propanoate
CID 166172654
ethyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(1-methoxy-2-methylpropan-2-yl)oxymethyl-methylamino]methyl]-4-methylphenyl]propanoate
CID 135163306
ethyl 3-[4-chloro-3-(hydroxymethyl)phenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate
CID 122653296
ethyl 3-[3-[[cyclopentylsulfonyl(methyl)amino]methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate
CID 118170700
ethyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[[(E)-ethylidene(phenyl)-λ4-sulfanyl]-methylamino]methyl]-4-methylphenyl]propanoate
CID 149086103
ethyl 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[(2-methylphenyl)sulfonyl-(2-methylpropyl)amino]methyl]phenyl]propanoate
CID 176987563
ethyl 3-[3-[(3,3-dihydroxy-4,5-dihydro-1H-3λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate
CID 122653359
ethyl 3-[7-[[(4R)-8-chloro-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-1-benzothiophen-5-yl]-3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)propanoate
CID 169261619

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-(methylaminomethyl)phenyl]propanoate?
The IUPAC name of ethyl 3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-(methylaminomethyl)phenyl]propanoate (CID 118170836) is ethyl 3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-(methylaminomethyl)phenyl]propanoate.
What is the SMILES notation for ethyl 3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-(methylaminomethyl)phenyl]propanoate?
The canonical SMILES for ethyl 3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-(methylaminomethyl)phenyl]propanoate is CCOC(=O)CC(c1ccc(C)c(CNC)c1)c1cc(OC)c2c(nnn2C)c1C.
What is the InChIKey of ethyl 3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-(methylaminomethyl)phenyl]propanoate?
The InChIKey is XBLTXADSKYLPLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3/c1-7-30-21(28)12-19(16-9-8-14(2)17(10-16)13-24-4)18-11-20(29-6)23-22(15(18)3)25-26-27(23)5/h8-11,19,24H,7,12-13H2,1-6H3.
What are the key properties of ethyl 3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-(methylaminomethyl)phenyl]propanoate?
ethyl 3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-(methylaminomethyl)phenyl]propanoate has a molecular weight of 410.52 g/mol, XLogP of 3.40, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-(methylaminomethyl)phenyl]propanoate is sourced from PubChem (CID 118170836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).