1-[(S)-(3,4-dimethoxyphenyl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-4-ethylpiperazine

C21H32N6O3 — CID 7396082

IUPAC1-[(S)-(3,4-dimethoxyphenyl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-4-ethylpiperazine
SMILESCCN1CCN([C@@H](c2ccc(OC)c(OC)c2)c2nnnn2C[C@H]2CCCO2)CC1
InChIInChI=1S/C21H32N6O3/c1-4-25-9-11-26(12-10-25)20(16-7-8-18(28-2)19(14-16)29-3)21-22-23-24-27(21)15-17-6-5-13-30-17/h7-8,14,17,20H,4-6,9-13,15H2,1-3H3/t17-,20+/m1/s1
InChIKeyWODYGAGZGMCNDH-XLIONFOSSA-N
MW416.53 g/mol
LogP1.60
Rot. Bonds8

About 1-[(S)-(3,4-dimethoxyphenyl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-4-ethylpiperazine

1-[(S)-(3,4-dimethoxyphenyl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-4-ethylpiperazine (PubChem CID 7396082) has the molecular formula C21H32N6O3 and a molecular weight of 416.53 g/mol. Its IUPAC name is 1-[(S)-(3,4-dimethoxyphenyl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-4-ethylpiperazine.

Molecular Properties

Compound Name1-[(S)-(3,4-dimethoxyphenyl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-4-ethylpiperazine
PubChem CID7396082
Molecular FormulaC21H32N6O3
Molecular Weight416.53 g/mol
Exact Mass416.25
IUPAC Name1-[(S)-(3,4-dimethoxyphenyl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-4-ethylpiperazine
SMILESCCN1CCN([C@@H](c2ccc(OC)c(OC)c2)c2nnnn2C[C@H]2CCCO2)CC1
InChIInChI=1S/C21H32N6O3/c1-4-25-9-11-26(12-10-25)20(16-7-8-18(28-2)19(14-16)29-3)21-22-23-24-27(21)15-17-6-5-13-30-17/h7-8,14,17,20H,4-6,9-13,15H2,1-3H3/t17-,20+/m1/s1
InChIKeyWODYGAGZGMCNDH-XLIONFOSSA-N
XLogP1.60
TPSA77.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1-[(S)-(3,4-dimethoxyphenyl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-4-ethylpiperazine with MolForge

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Related Compounds

1-[(2,5-dimethoxyphenyl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-4-ethylpiperazine
CID 43812329
1-ethyl-4-[(4-fluorophenyl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]piperazine
CID 3209548
1-[(3,4-dimethoxyphenyl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-4-(4-methoxyphenyl)piperazine
CID 3209594
1-[(R)-(2-chlorophenyl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-4-ethylpiperazine
CID 1445953
5-[(R)-(4-methylphenyl)-pyrrolidin-1-ylmethyl]-1-[[(2S)-oxolan-2-yl]methyl]tetrazole
CID 861323
1-benzyl-4-[(R)-(2,5-dimethoxyphenyl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]piperazine
CID 51625819
1-[(S)-(2-methoxyphenyl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]piperidine-4-carboxamide
CID 1445891
1-[(2,5-dimethoxyphenyl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-4-(4-methoxyphenyl)piperazine
CID 3209614
1-ethyl-4-[3-methyl-1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]butyl]piperazine
CID 3209506
1-[(R)-(4-fluorophenyl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]piperidine
CID 861168
3-[(4-ethylpiperazin-1-yl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 3330271
1-cyclohexyl-4-[(S)-(4-methylphenyl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]piperazine
CID 28670893

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(3,4-dimethoxyphenyl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-4-ethylpiperazine?
The IUPAC name of 1-[(S)-(3,4-dimethoxyphenyl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-4-ethylpiperazine (CID 7396082) is 1-[(S)-(3,4-dimethoxyphenyl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-4-ethylpiperazine.
What is the SMILES notation for 1-[(S)-(3,4-dimethoxyphenyl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-4-ethylpiperazine?
The canonical SMILES for 1-[(S)-(3,4-dimethoxyphenyl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-4-ethylpiperazine is CCN1CCN([C@@H](c2ccc(OC)c(OC)c2)c2nnnn2C[C@H]2CCCO2)CC1.
What is the InChIKey of 1-[(S)-(3,4-dimethoxyphenyl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-4-ethylpiperazine?
The InChIKey is WODYGAGZGMCNDH-XLIONFOSSA-N. The full InChI is InChI=1S/C21H32N6O3/c1-4-25-9-11-26(12-10-25)20(16-7-8-18(28-2)19(14-16)29-3)21-22-23-24-27(21)15-17-6-5-13-30-17/h7-8,14,17,20H,4-6,9-13,15H2,1-3H3/t17-,20+/m1/s1.
What are the key properties of 1-[(S)-(3,4-dimethoxyphenyl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-4-ethylpiperazine?
1-[(S)-(3,4-dimethoxyphenyl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-4-ethylpiperazine has a molecular weight of 416.53 g/mol, XLogP of 1.60, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(3,4-dimethoxyphenyl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-4-ethylpiperazine is sourced from PubChem (CID 7396082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).