1-benzyl-4-[(1-tert-butyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]piperazine

C25H34N6O2 — CID 3208984

IUPAC1-benzyl-4-[(1-tert-butyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]piperazine
SMILESCOc1ccc(C(c2nnnn2C(C)(C)C)N2CCN(Cc3ccccc3)CC2)cc1OC
InChIInChI=1S/C25H34N6O2/c1-25(2,3)31-24(26-27-28-31)23(20-11-12-21(32-4)22(17-20)33-5)30-15-13-29(14-16-30)18-19-9-7-6-8-10-19/h6-12,17,23H,13-16,18H2,1-5H3
InChIKeySWOREFISHDMMTL-UHFFFAOYSA-N
MW450.59 g/mol
LogP3.35
Rot. Bonds7

About 1-benzyl-4-[(1-tert-butyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]piperazine

1-benzyl-4-[(1-tert-butyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]piperazine (PubChem CID 3208984) has the molecular formula C25H34N6O2 and a molecular weight of 450.59 g/mol. Its IUPAC name is 1-benzyl-4-[(1-tert-butyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]piperazine.

Molecular Properties

Compound Name1-benzyl-4-[(1-tert-butyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]piperazine
PubChem CID3208984
Molecular FormulaC25H34N6O2
Molecular Weight450.59 g/mol
Exact Mass450.27
IUPAC Name1-benzyl-4-[(1-tert-butyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]piperazine
SMILESCOc1ccc(C(c2nnnn2C(C)(C)C)N2CCN(Cc3ccccc3)CC2)cc1OC
InChIInChI=1S/C25H34N6O2/c1-25(2,3)31-24(26-27-28-31)23(20-11-12-21(32-4)22(17-20)33-5)30-15-13-29(14-16-30)18-19-9-7-6-8-10-19/h6-12,17,23H,13-16,18H2,1-5H3
InChIKeySWOREFISHDMMTL-UHFFFAOYSA-N
XLogP3.35
TPSA68.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.59
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-benzyl-4-[(3,4-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazine;hydrochloride
CID 171668241
1-benzyl-4-[(R)-(1-benzyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]piperazine
CID 51625873
1-[(R)-(1-tert-butyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-phenylpiperazine
CID 1444080
1-[(S)-(1-tert-butyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-prop-2-enylpiperazine
CID 1444099
6-[(4-benzylpiperazin-1-yl)-(1-tert-butyltetrazol-5-yl)methyl]quinoline
CID 3193630
1-[(1-tert-butyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)piperazine
CID 3208981
1-benzyl-4-[(1-tert-butyltetrazol-5-yl)-thiophen-2-ylmethyl]piperazine;hydrochloride
CID 6603093
1-benzyl-4-[1-(1-tert-butyltetrazol-5-yl)propyl]piperazine;hydrochloride
CID 171668184
1-[(S)-(1-tert-butyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-4-phenylpiperazine
CID 1444120
1-benzyl-4-[(R)-(4-ethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazine
CID 51625627
1-benzyl-4-[(S)-(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperazine
CID 1446262
1-[(1-benzyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]piperidine-4-carboxamide;hydrochloride
CID 171668401

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[(1-tert-butyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]piperazine?
The IUPAC name of 1-benzyl-4-[(1-tert-butyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]piperazine (CID 3208984) is 1-benzyl-4-[(1-tert-butyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]piperazine.
What is the SMILES notation for 1-benzyl-4-[(1-tert-butyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]piperazine?
The canonical SMILES for 1-benzyl-4-[(1-tert-butyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]piperazine is COc1ccc(C(c2nnnn2C(C)(C)C)N2CCN(Cc3ccccc3)CC2)cc1OC.
What is the InChIKey of 1-benzyl-4-[(1-tert-butyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]piperazine?
The InChIKey is SWOREFISHDMMTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O2/c1-25(2,3)31-24(26-27-28-31)23(20-11-12-21(32-4)22(17-20)33-5)30-15-13-29(14-16-30)18-19-9-7-6-8-10-19/h6-12,17,23H,13-16,18H2,1-5H3.
What are the key properties of 1-benzyl-4-[(1-tert-butyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]piperazine?
1-benzyl-4-[(1-tert-butyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]piperazine has a molecular weight of 450.59 g/mol, XLogP of 3.35, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[(1-tert-butyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]piperazine is sourced from PubChem (CID 3208984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).