1-[(R)-(1-benzyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-4-prop-2-enylpiperazine

C23H28N6O — CID 1446311

IUPAC1-[(R)-(1-benzyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-4-prop-2-enylpiperazine
SMILESC=CCN1CCN([C@H](c2ccccc2OC)c2nnnn2Cc2ccccc2)CC1
InChIInChI=1S/C23H28N6O/c1-3-13-27-14-16-28(17-15-27)22(20-11-7-8-12-21(20)30-2)23-24-25-26-29(23)18-19-9-5-4-6-10-19/h3-12,22H,1,13-18H2,2H3/t22-/m1/s1
InChIKeyCMVJEIUGBJMYPD-JOCHJYFZSA-N
MW404.52 g/mol
LogP2.62
Rot. Bonds8

About 1-[(R)-(1-benzyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-4-prop-2-enylpiperazine

1-[(R)-(1-benzyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-4-prop-2-enylpiperazine (PubChem CID 1446311) has the molecular formula C23H28N6O and a molecular weight of 404.52 g/mol. Its IUPAC name is 1-[(R)-(1-benzyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-4-prop-2-enylpiperazine.

Molecular Properties

Compound Name1-[(R)-(1-benzyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-4-prop-2-enylpiperazine
PubChem CID1446311
Molecular FormulaC23H28N6O
Molecular Weight404.52 g/mol
Exact Mass404.23
IUPAC Name1-[(R)-(1-benzyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-4-prop-2-enylpiperazine
SMILESC=CCN1CCN([C@H](c2ccccc2OC)c2nnnn2Cc2ccccc2)CC1
InChIInChI=1S/C23H28N6O/c1-3-13-27-14-16-28(17-15-27)22(20-11-7-8-12-21(20)30-2)23-24-25-26-29(23)18-19-9-5-4-6-10-19/h3-12,22H,1,13-18H2,2H3/t22-/m1/s1
InChIKeyCMVJEIUGBJMYPD-JOCHJYFZSA-N
XLogP2.62
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[(1-benzyltetrazol-5-yl)-(2,5-dimethoxyphenyl)methyl]-4-prop-2-enylpiperazine;hydrochloride
CID 171668407
1-benzyl-4-[(1-benzyltetrazol-5-yl)-(2-methoxyphenyl)methyl]piperazine
CID 3209730
1-[(R)-(1-benzyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-4-methylpiperazine
CID 1446292
1-[(2,4-dimethoxyphenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine
CID 3209880
1-benzyl-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]piperazine
CID 3209350
1-[(1-benzyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-ethylpiperazine;hydrochloride
CID 171668406
1-benzyl-4-[(1-benzyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]piperazine
CID 3209737
1-benzyl-4-[(R)-[1-(furan-2-ylmethyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]piperazine
CID 51685827
1-[(R)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(2-methoxyphenyl)methyl]-4-methylpiperazine
CID 1446661
1-[(R)-(2,3-dimethoxyphenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine
CID 1448734
1-[(S)-(3,4-dimethoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine
CID 1449160
1-ethyl-4-[(R)-(2-methoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazine
CID 7397427

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-(1-benzyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-4-prop-2-enylpiperazine?
The IUPAC name of 1-[(R)-(1-benzyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-4-prop-2-enylpiperazine (CID 1446311) is 1-[(R)-(1-benzyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-4-prop-2-enylpiperazine.
What is the SMILES notation for 1-[(R)-(1-benzyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-4-prop-2-enylpiperazine?
The canonical SMILES for 1-[(R)-(1-benzyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-4-prop-2-enylpiperazine is C=CCN1CCN([C@H](c2ccccc2OC)c2nnnn2Cc2ccccc2)CC1.
What is the InChIKey of 1-[(R)-(1-benzyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-4-prop-2-enylpiperazine?
The InChIKey is CMVJEIUGBJMYPD-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H28N6O/c1-3-13-27-14-16-28(17-15-27)22(20-11-7-8-12-21(20)30-2)23-24-25-26-29(23)18-19-9-5-4-6-10-19/h3-12,22H,1,13-18H2,2H3/t22-/m1/s1.
What are the key properties of 1-[(R)-(1-benzyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-4-prop-2-enylpiperazine?
1-[(R)-(1-benzyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-4-prop-2-enylpiperazine has a molecular weight of 404.52 g/mol, XLogP of 2.62, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-(1-benzyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-4-prop-2-enylpiperazine is sourced from PubChem (CID 1446311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).