1-[(R)-(1-tert-butyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine

C25H34N6O2 — CID 1443998

IUPAC1-[(R)-(1-tert-butyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine
SMILESCCOc1ccc([C@@H](c2nnnn2C(C)(C)C)N2CCN(c3ccc(OC)cc3)CC2)cc1
InChIInChI=1S/C25H34N6O2/c1-6-33-22-11-7-19(8-12-22)23(24-26-27-28-31(24)25(2,3)4)30-17-15-29(16-18-30)20-9-13-21(32-5)14-10-20/h7-14,23H,6,15-18H2,1-5H3/t23-/m0/s1
InChIKeySMEDAMQMTUDEPF-QHCPKHFHSA-N
MW450.59 g/mol
LogP3.75
Rot. Bonds7

About 1-[(R)-(1-tert-butyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine

1-[(R)-(1-tert-butyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine (PubChem CID 1443998) has the molecular formula C25H34N6O2 and a molecular weight of 450.59 g/mol. Its IUPAC name is 1-[(R)-(1-tert-butyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine.

Molecular Properties

Compound Name1-[(R)-(1-tert-butyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine
PubChem CID1443998
Molecular FormulaC25H34N6O2
Molecular Weight450.59 g/mol
Exact Mass450.27
IUPAC Name1-[(R)-(1-tert-butyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine
SMILESCCOc1ccc([C@@H](c2nnnn2C(C)(C)C)N2CCN(c3ccc(OC)cc3)CC2)cc1
InChIInChI=1S/C25H34N6O2/c1-6-33-22-11-7-19(8-12-22)23(24-26-27-28-31(24)25(2,3)4)30-17-15-29(16-18-30)20-9-13-21(32-5)14-10-20/h7-14,23H,6,15-18H2,1-5H3/t23-/m0/s1
InChIKeySMEDAMQMTUDEPF-QHCPKHFHSA-N
XLogP3.75
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 ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-[(1-tert-butyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]-4-(4-fluorophenyl)piperazine
CID 3208953
1-[(S)-(1-tert-butyltetrazol-5-yl)-(4-methoxyphenyl)methyl]-4-ethylpiperazine
CID 1443946
1-[(S)-(1-tert-butyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]-4-cyclohexylpiperazine
CID 1443976
1-(4-methoxyphenyl)-4-[(2-methoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazine
CID 3209154
1-[(4-ethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-methylpiperazine
CID 3209139
1-[(R)-(1-tert-butyltetrazol-5-yl)-(4-methoxyphenyl)methyl]-4-(2-fluorophenyl)piperazine
CID 1443953
1-[(1-tert-butyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)piperazine
CID 3208971
1-[(S)-(1-tert-butyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)piperazine
CID 1444054
1-[(R)-(1-tert-butyltetrazol-5-yl)-phenylmethyl]-4-phenylpiperazine
CID 1443802
1-[(R)-(1-tert-butyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-phenylpiperazine
CID 1444080
3-[(R)-(1-tert-butyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one
CID 1373758
3-[(1-tert-butyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-6-ethoxy-1H-quinolin-2-one
CID 3150422

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-(1-tert-butyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine?
The IUPAC name of 1-[(R)-(1-tert-butyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine (CID 1443998) is 1-[(R)-(1-tert-butyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine.
What is the SMILES notation for 1-[(R)-(1-tert-butyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine?
The canonical SMILES for 1-[(R)-(1-tert-butyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine is CCOc1ccc([C@@H](c2nnnn2C(C)(C)C)N2CCN(c3ccc(OC)cc3)CC2)cc1.
What is the InChIKey of 1-[(R)-(1-tert-butyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine?
The InChIKey is SMEDAMQMTUDEPF-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H34N6O2/c1-6-33-22-11-7-19(8-12-22)23(24-26-27-28-31(24)25(2,3)4)30-17-15-29(16-18-30)20-9-13-21(32-5)14-10-20/h7-14,23H,6,15-18H2,1-5H3/t23-/m0/s1.
What are the key properties of 1-[(R)-(1-tert-butyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine?
1-[(R)-(1-tert-butyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine has a molecular weight of 450.59 g/mol, XLogP of 3.75, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-(1-tert-butyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine is sourced from PubChem (CID 1443998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).