ethyl 3-[[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]amino]propanoate

C19H27N7O4 — CID 29340628

IUPACethyl 3-[[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)N1CCN(Cc2nnnn2-c2ccc(OC)cc2)CC1
InChIInChI=1S/C19H27N7O4/c1-3-30-18(27)8-9-20-19(28)25-12-10-24(11-13-25)14-17-21-22-23-26(17)15-4-6-16(29-2)7-5-15/h4-7H,3,8-14H2,1-2H3,(H,20,28)
InChIKeyGQLLCERFGHTSPS-UHFFFAOYSA-N
MW417.47 g/mol
LogP0.45
Rot. Bonds8

About ethyl 3-[[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]amino]propanoate

ethyl 3-[[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]amino]propanoate (PubChem CID 29340628) has the molecular formula C19H27N7O4 and a molecular weight of 417.47 g/mol. Its IUPAC name is ethyl 3-[[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]amino]propanoate
PubChem CID29340628
Molecular FormulaC19H27N7O4
Molecular Weight417.47 g/mol
Exact Mass417.21
IUPAC Nameethyl 3-[[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)N1CCN(Cc2nnnn2-c2ccc(OC)cc2)CC1
InChIInChI=1S/C19H27N7O4/c1-3-30-18(27)8-9-20-19(28)25-12-10-24(11-13-25)14-17-21-22-23-26(17)15-4-6-16(29-2)7-5-15/h4-7H,3,8-14H2,1-2H3,(H,20,28)
InChIKeyGQLLCERFGHTSPS-UHFFFAOYSA-N
XLogP0.45
TPSA114.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'tetrazole_A(1)', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-methoxyphenyl)ethyl]-4-[(1-phenyltetrazol-5-yl)methyl]piperazine-1-carboxamide
CID 30858611
N-(4-ethoxyphenyl)-4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazine-1-carboxamide
CID 30858692
4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]-N-[(4-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 29340252
ethyl 4-oxo-4-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]butanoate
CID 30936106
(4-methoxyphenyl)-[4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 30937802
4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide
CID 29340627
3-cyclopentyl-1-[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]propan-1-one
CID 30938339
1-[4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]ethanone
CID 30858415
4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]-N-(naphthalen-1-ylmethyl)piperazine-1-carboxamide
CID 29340715
(4-fluorophenyl)-[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 30938400
3-chloro-1-[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 30938356
(4-bromophenyl)-[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 30938413

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]amino]propanoate?
The IUPAC name of ethyl 3-[[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]amino]propanoate (CID 29340628) is ethyl 3-[[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]amino]propanoate is CCOC(=O)CCNC(=O)N1CCN(Cc2nnnn2-c2ccc(OC)cc2)CC1.
What is the InChIKey of ethyl 3-[[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]amino]propanoate?
The InChIKey is GQLLCERFGHTSPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N7O4/c1-3-30-18(27)8-9-20-19(28)25-12-10-24(11-13-25)14-17-21-22-23-26(17)15-4-6-16(29-2)7-5-15/h4-7H,3,8-14H2,1-2H3,(H,20,28).
What are the key properties of ethyl 3-[[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]amino]propanoate?
ethyl 3-[[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]amino]propanoate has a molecular weight of 417.47 g/mol, XLogP of 0.45, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]amino]propanoate is sourced from PubChem (CID 29340628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).