1-[(1-tert-butyltetrazol-5-yl)-phenylmethyl]-4-methylpiperazine

C17H26N6 — CID 3152161

IUPAC1-[(1-tert-butyltetrazol-5-yl)-phenylmethyl]-4-methylpiperazine
SMILESCN1CCN(C(c2ccccc2)c2nnnn2C(C)(C)C)CC1
InChIInChI=1S/C17H26N6/c1-17(2,3)23-16(18-19-20-23)15(14-8-6-5-7-9-14)22-12-10-21(4)11-13-22/h5-9,15H,10-13H2,1-4H3
InChIKeyCYPGWFHXLMMFES-UHFFFAOYSA-N
MW314.44 g/mol
LogP1.76
Rot. Bonds3

About 1-[(1-tert-butyltetrazol-5-yl)-phenylmethyl]-4-methylpiperazine

1-[(1-tert-butyltetrazol-5-yl)-phenylmethyl]-4-methylpiperazine (PubChem CID 3152161) has the molecular formula C17H26N6 and a molecular weight of 314.44 g/mol. Its IUPAC name is 1-[(1-tert-butyltetrazol-5-yl)-phenylmethyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[(1-tert-butyltetrazol-5-yl)-phenylmethyl]-4-methylpiperazine
PubChem CID3152161
Molecular FormulaC17H26N6
Molecular Weight314.44 g/mol
Exact Mass314.22
IUPAC Name1-[(1-tert-butyltetrazol-5-yl)-phenylmethyl]-4-methylpiperazine
SMILESCN1CCN(C(c2ccccc2)c2nnnn2C(C)(C)C)CC1
InChIInChI=1S/C17H26N6/c1-17(2,3)23-16(18-19-20-23)15(14-8-6-5-7-9-14)22-12-10-21(4)11-13-22/h5-9,15H,10-13H2,1-4H3
InChIKeyCYPGWFHXLMMFES-UHFFFAOYSA-N
XLogP1.76
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.44
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-tert-butyltetrazol-5-yl)-phenylmethyl]-4-methylpiperazine?
The IUPAC name of 1-[(1-tert-butyltetrazol-5-yl)-phenylmethyl]-4-methylpiperazine (CID 3152161) is 1-[(1-tert-butyltetrazol-5-yl)-phenylmethyl]-4-methylpiperazine.
What is the SMILES notation for 1-[(1-tert-butyltetrazol-5-yl)-phenylmethyl]-4-methylpiperazine?
The canonical SMILES for 1-[(1-tert-butyltetrazol-5-yl)-phenylmethyl]-4-methylpiperazine is CN1CCN(C(c2ccccc2)c2nnnn2C(C)(C)C)CC1.
What is the InChIKey of 1-[(1-tert-butyltetrazol-5-yl)-phenylmethyl]-4-methylpiperazine?
The InChIKey is CYPGWFHXLMMFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6/c1-17(2,3)23-16(18-19-20-23)15(14-8-6-5-7-9-14)22-12-10-21(4)11-13-22/h5-9,15H,10-13H2,1-4H3.
What are the key properties of 1-[(1-tert-butyltetrazol-5-yl)-phenylmethyl]-4-methylpiperazine?
1-[(1-tert-butyltetrazol-5-yl)-phenylmethyl]-4-methylpiperazine has a molecular weight of 314.44 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-tert-butyltetrazol-5-yl)-phenylmethyl]-4-methylpiperazine is sourced from PubChem (CID 3152161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).