dimethyl 1-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propyl]triazole-4,5-dicarboxylate

C21H29N5O5 — CID 142671396

IUPACdimethyl 1-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propyl]triazole-4,5-dicarboxylate
SMILESCCOc1ccccc1N1CCN(CCCn2nnc(C(=O)OC)c2C(=O)OC)CC1
InChIInChI=1S/C21H29N5O5/c1-4-31-17-9-6-5-8-16(17)25-14-12-24(13-15-25)10-7-11-26-19(21(28)30-3)18(22-23-26)20(27)29-2/h5-6,8-9H,4,7,10-15H2,1-3H3
InChIKeyUETWSQPPNHZNFQ-UHFFFAOYSA-N
MW431.49 g/mol
LogP1.46
Rot. Bonds9

About dimethyl 1-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propyl]triazole-4,5-dicarboxylate

dimethyl 1-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propyl]triazole-4,5-dicarboxylate (PubChem CID 142671396) has the molecular formula C21H29N5O5 and a molecular weight of 431.49 g/mol. Its IUPAC name is dimethyl 1-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propyl]triazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propyl]triazole-4,5-dicarboxylate
PubChem CID142671396
Molecular FormulaC21H29N5O5
Molecular Weight431.49 g/mol
Exact Mass431.22
IUPAC Namedimethyl 1-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propyl]triazole-4,5-dicarboxylate
SMILESCCOc1ccccc1N1CCN(CCCn2nnc(C(=O)OC)c2C(=O)OC)CC1
InChIInChI=1S/C21H29N5O5/c1-4-31-17-9-6-5-8-16(17)25-14-12-24(13-15-25)10-7-11-26-19(21(28)30-3)18(22-23-26)20(27)29-2/h5-6,8-9H,4,7,10-15H2,1-3H3
InChIKeyUETWSQPPNHZNFQ-UHFFFAOYSA-N
XLogP1.46
TPSA99.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

4-[4-(2-ethoxyphenyl)piperazin-1-yl]butanoic acid
CID 119134368
2-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propyl]isoindole-1,3-dione
CID 33055181
N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propyl]pyridine-4-carboxamide
CID 127042300
3-[5-[4-(2-propoxyphenyl)piperazin-1-yl]pentyl]-1,2,3-benzotriazin-4-one
CID 15940684
2-ethoxy-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]benzamide
CID 42224182
methyl 5-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8691563
2-ethoxy-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]benzamide
CID 13318490
ethyl 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylamino]-4,6-dimethylpyrimidine-5-carboxylate
CID 10347539
ethyl 2-[4-(2-ethoxyphenyl)piperazin-1-yl]-4-methylpyrimidine-5-carboxylate
CID 75400034
2-[4-(2-ethoxyphenyl)piperazin-1-yl]-N-(1-methylpyrazol-3-yl)acetamide
CID 135119537
methyl 1-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]triazole-4-carboxylate;hydrochloride
CID 142648016
methyl 2-[[2-[4-(2-ethoxyphenyl)piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 22199587

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propyl]triazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 1-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propyl]triazole-4,5-dicarboxylate (CID 142671396) is dimethyl 1-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propyl]triazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propyl]triazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 1-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propyl]triazole-4,5-dicarboxylate is CCOc1ccccc1N1CCN(CCCn2nnc(C(=O)OC)c2C(=O)OC)CC1.
What is the InChIKey of dimethyl 1-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propyl]triazole-4,5-dicarboxylate?
The InChIKey is UETWSQPPNHZNFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O5/c1-4-31-17-9-6-5-8-16(17)25-14-12-24(13-15-25)10-7-11-26-19(21(28)30-3)18(22-23-26)20(27)29-2/h5-6,8-9H,4,7,10-15H2,1-3H3.
What are the key properties of dimethyl 1-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propyl]triazole-4,5-dicarboxylate?
dimethyl 1-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propyl]triazole-4,5-dicarboxylate has a molecular weight of 431.49 g/mol, XLogP of 1.46, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propyl]triazole-4,5-dicarboxylate is sourced from PubChem (CID 142671396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).