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

C21H32N6O2 — CID 1444099

IUPAC1-[(S)-(1-tert-butyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-prop-2-enylpiperazine
SMILESC=CCN1CCN([C@@H](c2ccc(OC)c(OC)c2)c2nnnn2C(C)(C)C)CC1
InChIInChI=1S/C21H32N6O2/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/t19-/m0/s1
InChIKeyMDAKBFNXYMCUAP-IBGZPJMESA-N
MW400.53 g/mol
LogP2.34
Rot. Bonds7

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

1-[(S)-(1-tert-butyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-prop-2-enylpiperazine (PubChem CID 1444099) has the molecular formula C21H32N6O2 and a molecular weight of 400.53 g/mol. Its IUPAC name is 1-[(S)-(1-tert-butyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-prop-2-enylpiperazine.

Molecular Properties

Compound Name1-[(S)-(1-tert-butyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-prop-2-enylpiperazine
PubChem CID1444099
Molecular FormulaC21H32N6O2
Molecular Weight400.53 g/mol
Exact Mass400.26
IUPAC Name1-[(S)-(1-tert-butyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-prop-2-enylpiperazine
SMILESC=CCN1CCN([C@@H](c2ccc(OC)c(OC)c2)c2nnnn2C(C)(C)C)CC1
InChIInChI=1S/C21H32N6O2/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/t19-/m0/s1
InChIKeyMDAKBFNXYMCUAP-IBGZPJMESA-N
XLogP2.34
TPSA68.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-4-[(1-tert-butyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]piperazine
CID 3208984
1-[(R)-(1-tert-butyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-phenylpiperazine
CID 1444080
1-[(S)-(3,4-dimethoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine
CID 1449160
1-[(1-tert-butyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)piperazine
CID 3208981
1-benzyl-4-[(3,4-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazine;hydrochloride
CID 171668241
1-[(S)-(1-tert-butyltetrazol-5-yl)-(4-methoxyphenyl)methyl]-4-ethylpiperazine
CID 1443946
1-[(S)-(1-tert-butyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-4-phenylpiperazine
CID 1444120
1-[(1-tert-butyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]-4-ethylpiperazine;hydrochloride
CID 171700127
1-benzyl-4-[(R)-(1-benzyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]piperazine
CID 51625873
1-[(1-tert-butyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-4-(4-fluorophenyl)piperazine
CID 3208992
3-[(1-tert-butyltetrazol-5-yl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]phenol
CID 154929883
1-[(R)-(4-chlorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine
CID 7391596

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(1-tert-butyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-prop-2-enylpiperazine?
The IUPAC name of 1-[(S)-(1-tert-butyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-prop-2-enylpiperazine (CID 1444099) is 1-[(S)-(1-tert-butyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-prop-2-enylpiperazine.
What is the SMILES notation for 1-[(S)-(1-tert-butyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-prop-2-enylpiperazine?
The canonical SMILES for 1-[(S)-(1-tert-butyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-prop-2-enylpiperazine is C=CCN1CCN([C@@H](c2ccc(OC)c(OC)c2)c2nnnn2C(C)(C)C)CC1.
What is the InChIKey of 1-[(S)-(1-tert-butyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-prop-2-enylpiperazine?
The InChIKey is MDAKBFNXYMCUAP-IBGZPJMESA-N. The full InChI is InChI=1S/C21H32N6O2/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/t19-/m0/s1.
What are the key properties of 1-[(S)-(1-tert-butyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-prop-2-enylpiperazine?
1-[(S)-(1-tert-butyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-prop-2-enylpiperazine has a molecular weight of 400.53 g/mol, XLogP of 2.34, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(1-tert-butyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-prop-2-enylpiperazine is sourced from PubChem (CID 1444099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).