1-[(1S)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]butyl]-4-(4-methoxyphenyl)piperazin-1-ium

C21H29N6O2+ — CID 7389350

IUPAC1-[(1S)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]butyl]-4-(4-methoxyphenyl)piperazin-1-ium
SMILESCCC[C@@H](c1nnnn1Cc1ccco1)[NH+]1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C21H28N6O2/c1-3-5-20(21-22-23-24-27(21)16-19-6-4-15-29-19)26-13-11-25(12-14-26)17-7-9-18(28-2)10-8-17/h4,6-10,15,20H,3,5,11-14,16H2,1-2H3/p+1/t20-/m0/s1
InChIKeyKHZIJWHXZOQCSU-FQEVSTJZSA-O
MW397.50 g/mol
LogP1.57
Rot. Bonds8

About 1-[(1S)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]butyl]-4-(4-methoxyphenyl)piperazin-1-ium

1-[(1S)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]butyl]-4-(4-methoxyphenyl)piperazin-1-ium (PubChem CID 7389350) has the molecular formula C21H29N6O2+ and a molecular weight of 397.50 g/mol. Its IUPAC name is 1-[(1S)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]butyl]-4-(4-methoxyphenyl)piperazin-1-ium.

Molecular Properties

Compound Name1-[(1S)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]butyl]-4-(4-methoxyphenyl)piperazin-1-ium
PubChem CID7389350
Molecular FormulaC21H29N6O2+
Molecular Weight397.50 g/mol
Exact Mass397.23
IUPAC Name1-[(1S)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]butyl]-4-(4-methoxyphenyl)piperazin-1-ium
SMILESCCC[C@@H](c1nnnn1Cc1ccco1)[NH+]1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C21H28N6O2/c1-3-5-20(21-22-23-24-27(21)16-19-6-4-15-29-19)26-13-11-25(12-14-26)17-7-9-18(28-2)10-8-17/h4,6-10,15,20H,3,5,11-14,16H2,1-2H3/p+1/t20-/m0/s1
InChIKeyKHZIJWHXZOQCSU-FQEVSTJZSA-O
XLogP1.57
TPSA73.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-[(1R)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-2-methylpropyl]-4-(4-methoxyphenyl)piperazin-1-ium
CID 7389362
1-[(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]butyl]-4-(4-methoxyphenyl)piperazin-1-ium
CID 7389235
1-[(4-fluorophenyl)-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-4-(4-methoxyphenyl)piperazine
CID 3210085
1-(4-fluorophenyl)-4-[(S)-[1-(furan-2-ylmethyl)tetrazol-5-yl]-(4-methoxyphenyl)methyl]piperazine
CID 1447272
1-[(1R)-1-(1-cyclohexyltetrazol-5-yl)butyl]-4-(4-methoxyphenyl)piperazin-1-ium
CID 7383579
1-(4-fluorophenyl)-4-[(1S)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-2-methylpropyl]piperazin-4-ium
CID 7389357
1-[(2,5-dimethoxyphenyl)-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-4-(4-methoxyphenyl)piperazine
CID 652512
1-[(R)-(2-fluorophenyl)-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-4-(4-methoxyphenyl)piperazine
CID 1447363
1-[(S)-(2-fluorophenyl)-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-4-(4-methoxyphenyl)piperazine
CID 1447361
1-(2,3-dimethylphenyl)-4-[(1S)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-4-ium
CID 7304028
1-(4-methoxyphenyl)-4-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]pentyl]piperazin-4-ium
CID 7388917
1-ethyl-4-[(R)-[1-(furan-2-ylmethyl)tetrazol-5-yl]-(4-methoxyphenyl)methyl]piperazine
CID 51686019

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]butyl]-4-(4-methoxyphenyl)piperazin-1-ium?
The IUPAC name of 1-[(1S)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]butyl]-4-(4-methoxyphenyl)piperazin-1-ium (CID 7389350) is 1-[(1S)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]butyl]-4-(4-methoxyphenyl)piperazin-1-ium.
What is the SMILES notation for 1-[(1S)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]butyl]-4-(4-methoxyphenyl)piperazin-1-ium?
The canonical SMILES for 1-[(1S)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]butyl]-4-(4-methoxyphenyl)piperazin-1-ium is CCC[C@@H](c1nnnn1Cc1ccco1)[NH+]1CCN(c2ccc(OC)cc2)CC1.
What is the InChIKey of 1-[(1S)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]butyl]-4-(4-methoxyphenyl)piperazin-1-ium?
The InChIKey is KHZIJWHXZOQCSU-FQEVSTJZSA-O. The full InChI is InChI=1S/C21H28N6O2/c1-3-5-20(21-22-23-24-27(21)16-19-6-4-15-29-19)26-13-11-25(12-14-26)17-7-9-18(28-2)10-8-17/h4,6-10,15,20H,3,5,11-14,16H2,1-2H3/p+1/t20-/m0/s1.
What are the key properties of 1-[(1S)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]butyl]-4-(4-methoxyphenyl)piperazin-1-ium?
1-[(1S)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]butyl]-4-(4-methoxyphenyl)piperazin-1-ium has a molecular weight of 397.50 g/mol, XLogP of 1.57, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]butyl]-4-(4-methoxyphenyl)piperazin-1-ium is sourced from PubChem (CID 7389350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).