1-(2,3-dimethylphenyl)-4-[[1-(furan-2-ylmethyl)tetrazol-5-yl]-phenylmethyl]piperazine

C25H28N6O — CID 3210069

IUPAC1-(2,3-dimethylphenyl)-4-[[1-(furan-2-ylmethyl)tetrazol-5-yl]-phenylmethyl]piperazine
SMILESCc1cccc(N2CCN(C(c3ccccc3)c3nnnn3Cc3ccco3)CC2)c1C
InChIInChI=1S/C25H28N6O/c1-19-8-6-12-23(20(19)2)29-13-15-30(16-14-29)24(21-9-4-3-5-10-21)25-26-27-28-31(25)18-22-11-7-17-32-22/h3-12,17,24H,13-16,18H2,1-2H3
InChIKeyMTUXTBUVFNIDQC-UHFFFAOYSA-N
MW428.54 g/mol
LogP3.84
Rot. Bonds6

About 1-(2,3-dimethylphenyl)-4-[[1-(furan-2-ylmethyl)tetrazol-5-yl]-phenylmethyl]piperazine

1-(2,3-dimethylphenyl)-4-[[1-(furan-2-ylmethyl)tetrazol-5-yl]-phenylmethyl]piperazine (PubChem CID 3210069) has the molecular formula C25H28N6O and a molecular weight of 428.54 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-4-[[1-(furan-2-ylmethyl)tetrazol-5-yl]-phenylmethyl]piperazine.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-4-[[1-(furan-2-ylmethyl)tetrazol-5-yl]-phenylmethyl]piperazine
PubChem CID3210069
Molecular FormulaC25H28N6O
Molecular Weight428.54 g/mol
Exact Mass428.23
IUPAC Name1-(2,3-dimethylphenyl)-4-[[1-(furan-2-ylmethyl)tetrazol-5-yl]-phenylmethyl]piperazine
SMILESCc1cccc(N2CCN(C(c3ccccc3)c3nnnn3Cc3ccco3)CC2)c1C
InChIInChI=1S/C25H28N6O/c1-19-8-6-12-23(20(19)2)29-13-15-30(16-14-29)24(21-9-4-3-5-10-21)25-26-27-28-31(25)18-22-11-7-17-32-22/h3-12,17,24H,13-16,18H2,1-2H3
InChIKeyMTUXTBUVFNIDQC-UHFFFAOYSA-N
XLogP3.84
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(3,4-dimethoxyphenyl)-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-4-(2,3-dimethylphenyl)piperazine
CID 3210107
1-(2,3-dimethylphenyl)-4-[(R)-[1-(furan-2-ylmethyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]piperazine
CID 1447284
1-(2,3-dimethylphenyl)-4-[(1S)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-4-ium
CID 7304028
1-[[1-(furan-2-ylmethyl)tetrazol-5-yl]-(4-methylphenyl)methyl]-4-methylpiperazine
CID 3210076
1-(2,3-dimethylphenyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine
CID 3209279
1-[(1-cyclopentyltetrazol-5-yl)-phenylmethyl]-4-(2,3-dimethylphenyl)piperazine
CID 3208714
1-[(1R)-1-(1-benzyltetrazol-5-yl)-2-methylpropyl]-4-(2,3-dimethylphenyl)piperazine
CID 1446057
1-[(4-chlorophenyl)-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-4-ethylpiperazine
CID 3210088
1-[(2-fluorophenyl)-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-4-phenylpiperazine
CID 3210126
1-[(S)-(2-chlorophenyl)-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-4-phenylpiperazine
CID 1447390
1-(4-fluorophenyl)-4-[(S)-[1-(furan-2-ylmethyl)tetrazol-5-yl]-(4-methoxyphenyl)methyl]piperazine
CID 1447272
1-[(4-fluorophenyl)-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-4-(4-methoxyphenyl)piperazine
CID 3210085

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-4-[[1-(furan-2-ylmethyl)tetrazol-5-yl]-phenylmethyl]piperazine?
The IUPAC name of 1-(2,3-dimethylphenyl)-4-[[1-(furan-2-ylmethyl)tetrazol-5-yl]-phenylmethyl]piperazine (CID 3210069) is 1-(2,3-dimethylphenyl)-4-[[1-(furan-2-ylmethyl)tetrazol-5-yl]-phenylmethyl]piperazine.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-4-[[1-(furan-2-ylmethyl)tetrazol-5-yl]-phenylmethyl]piperazine?
The canonical SMILES for 1-(2,3-dimethylphenyl)-4-[[1-(furan-2-ylmethyl)tetrazol-5-yl]-phenylmethyl]piperazine is Cc1cccc(N2CCN(C(c3ccccc3)c3nnnn3Cc3ccco3)CC2)c1C.
What is the InChIKey of 1-(2,3-dimethylphenyl)-4-[[1-(furan-2-ylmethyl)tetrazol-5-yl]-phenylmethyl]piperazine?
The InChIKey is MTUXTBUVFNIDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O/c1-19-8-6-12-23(20(19)2)29-13-15-30(16-14-29)24(21-9-4-3-5-10-21)25-26-27-28-31(25)18-22-11-7-17-32-22/h3-12,17,24H,13-16,18H2,1-2H3.
What are the key properties of 1-(2,3-dimethylphenyl)-4-[[1-(furan-2-ylmethyl)tetrazol-5-yl]-phenylmethyl]piperazine?
1-(2,3-dimethylphenyl)-4-[[1-(furan-2-ylmethyl)tetrazol-5-yl]-phenylmethyl]piperazine has a molecular weight of 428.54 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-4-[[1-(furan-2-ylmethyl)tetrazol-5-yl]-phenylmethyl]piperazine is sourced from PubChem (CID 3210069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).