1-[(1-tert-butyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-prop-2-enylpiperazine;hydrochloride

C21H33ClN6O2 — CID 6602664

IUPAC1-[(1-tert-butyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-prop-2-enylpiperazine;hydrochloride
SMILESC=CCN1CCN(C(c2ccc(OC)c(OC)c2)c2nnnn2C(C)(C)C)CC1.Cl
InChIInChI=1S/C21H32N6O2.ClH/c1-7-10-25-11-13-26(14-12-25)19(20-22-23-24-27(20)21(2,3)4)16-8-9-17(28-5)18(15-16)29-6;/h7-9,15,19H,1,10-14H2,2-6H3;1H
InChIKeyPLHOPYPKYDBQMD-UHFFFAOYSA-N
MW436.99 g/mol
LogP2.76
Rot. Bonds7

About 1-[(1-tert-butyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-prop-2-enylpiperazine;hydrochloride

1-[(1-tert-butyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-prop-2-enylpiperazine;hydrochloride (PubChem CID 6602664) has the molecular formula C21H33ClN6O2 and a molecular weight of 436.99 g/mol. Its IUPAC name is 1-[(1-tert-butyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-prop-2-enylpiperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1-tert-butyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-prop-2-enylpiperazine;hydrochloride
PubChem CID6602664
Molecular FormulaC21H33ClN6O2
Molecular Weight436.99 g/mol
Exact Mass436.24
IUPAC Name1-[(1-tert-butyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-prop-2-enylpiperazine;hydrochloride
SMILESC=CCN1CCN(C(c2ccc(OC)c(OC)c2)c2nnnn2C(C)(C)C)CC1.Cl
InChIInChI=1S/C21H32N6O2.ClH/c1-7-10-25-11-13-26(14-12-25)19(20-22-23-24-27(20)21(2,3)4)16-8-9-17(28-5)18(15-16)29-6;/h7-9,15,19H,1,10-14H2,2-6H3;1H
InChIKeyPLHOPYPKYDBQMD-UHFFFAOYSA-N
XLogP2.76
TPSA68.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.99
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-tert-butyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-prop-2-enylpiperazine;hydrochloride?
The IUPAC name of 1-[(1-tert-butyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-prop-2-enylpiperazine;hydrochloride (CID 6602664) is 1-[(1-tert-butyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-prop-2-enylpiperazine;hydrochloride.
What is the SMILES notation for 1-[(1-tert-butyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-prop-2-enylpiperazine;hydrochloride?
The canonical SMILES for 1-[(1-tert-butyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-prop-2-enylpiperazine;hydrochloride is C=CCN1CCN(C(c2ccc(OC)c(OC)c2)c2nnnn2C(C)(C)C)CC1.Cl.
What is the InChIKey of 1-[(1-tert-butyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-prop-2-enylpiperazine;hydrochloride?
The InChIKey is PLHOPYPKYDBQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O2.ClH/c1-7-10-25-11-13-26(14-12-25)19(20-22-23-24-27(20)21(2,3)4)16-8-9-17(28-5)18(15-16)29-6;/h7-9,15,19H,1,10-14H2,2-6H3;1H.
What are the key properties of 1-[(1-tert-butyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-prop-2-enylpiperazine;hydrochloride?
1-[(1-tert-butyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-prop-2-enylpiperazine;hydrochloride has a molecular weight of 436.99 g/mol, XLogP of 2.76, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-tert-butyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-prop-2-enylpiperazine;hydrochloride is sourced from PubChem (CID 6602664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).