1-benzyl-4-[1-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-3-methylbutyl]piperazine

C27H38N6O2 — CID 3210591

IUPAC1-benzyl-4-[1-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-3-methylbutyl]piperazine
SMILESCOc1ccc(CCn2nnnc2C(CC(C)C)N2CCN(Cc3ccccc3)CC2)cc1OC
InChIInChI=1S/C27H38N6O2/c1-21(2)18-24(32-16-14-31(15-17-32)20-23-8-6-5-7-9-23)27-28-29-30-33(27)13-12-22-10-11-25(34-3)26(19-22)35-4/h5-11,19,21,24H,12-18,20H2,1-4H3
InChIKeyVEARZBYSZXFPRO-UHFFFAOYSA-N
MW478.64 g/mol
LogP3.84
Rot. Bonds11

About 1-benzyl-4-[1-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-3-methylbutyl]piperazine

1-benzyl-4-[1-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-3-methylbutyl]piperazine (PubChem CID 3210591) has the molecular formula C27H38N6O2 and a molecular weight of 478.64 g/mol. Its IUPAC name is 1-benzyl-4-[1-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-3-methylbutyl]piperazine.

Molecular Properties

Compound Name1-benzyl-4-[1-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-3-methylbutyl]piperazine
PubChem CID3210591
Molecular FormulaC27H38N6O2
Molecular Weight478.64 g/mol
Exact Mass478.31
IUPAC Name1-benzyl-4-[1-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-3-methylbutyl]piperazine
SMILESCOc1ccc(CCn2nnnc2C(CC(C)C)N2CCN(Cc3ccccc3)CC2)cc1OC
InChIInChI=1S/C27H38N6O2/c1-21(2)18-24(32-16-14-31(15-17-32)20-23-8-6-5-7-9-23)27-28-29-30-33(27)13-12-22-10-11-25(34-3)26(19-22)35-4/h5-11,19,21,24H,12-18,20H2,1-4H3
InChIKeyVEARZBYSZXFPRO-UHFFFAOYSA-N
XLogP3.84
TPSA68.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.64
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[1-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-3-methylbutyl]-4-prop-2-enylpiperazine
CID 23969575
1-[(1S)-3-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]butyl]-4-[(1R)-3-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]butyl]piperazine
CID 98111409
1-[1-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-3-methylbutyl]-4-(4-methoxyphenyl)piperazine
CID 3210590
1-benzyl-4-[[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]methyl]piperazine
CID 3210595
1-(2-methoxyphenyl)-4-[3-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]butyl]piperazine
CID 43818141
1-[1-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]propyl]-4-phenylpiperazine
CID 3210562
1-[(1S)-1-(1-benzyltetrazol-5-yl)-3-methylbutyl]-4-(2-methoxyphenyl)piperazine
CID 1446106
1-benzyl-4-[(R)-(1-benzyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]piperazine
CID 51625873
1-benzyl-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]piperazine
CID 3209350
1-[(S)-(3,4-dimethoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-4-methylpiperazine
CID 7206217
1-benzyl-4-[1-[1-(2-methoxyethyl)tetrazol-5-yl]pentyl]piperazine chloride
CID 53314022
1-benzyl-4-[(1-benzyltetrazol-5-yl)-(2-methoxyphenyl)methyl]piperazine
CID 3209730

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[1-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-3-methylbutyl]piperazine?
The IUPAC name of 1-benzyl-4-[1-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-3-methylbutyl]piperazine (CID 3210591) is 1-benzyl-4-[1-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-3-methylbutyl]piperazine.
What is the SMILES notation for 1-benzyl-4-[1-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-3-methylbutyl]piperazine?
The canonical SMILES for 1-benzyl-4-[1-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-3-methylbutyl]piperazine is COc1ccc(CCn2nnnc2C(CC(C)C)N2CCN(Cc3ccccc3)CC2)cc1OC.
What is the InChIKey of 1-benzyl-4-[1-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-3-methylbutyl]piperazine?
The InChIKey is VEARZBYSZXFPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N6O2/c1-21(2)18-24(32-16-14-31(15-17-32)20-23-8-6-5-7-9-23)27-28-29-30-33(27)13-12-22-10-11-25(34-3)26(19-22)35-4/h5-11,19,21,24H,12-18,20H2,1-4H3.
What are the key properties of 1-benzyl-4-[1-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-3-methylbutyl]piperazine?
1-benzyl-4-[1-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-3-methylbutyl]piperazine has a molecular weight of 478.64 g/mol, XLogP of 3.84, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[1-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-3-methylbutyl]piperazine is sourced from PubChem (CID 3210591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).