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

C23H30N6O — CID 3208892

IUPAC1-[(1-tert-butyltetrazol-5-yl)-phenylmethyl]-4-(4-methoxyphenyl)piperazine
SMILESCOc1ccc(N2CCN(C(c3ccccc3)c3nnnn3C(C)(C)C)CC2)cc1
InChIInChI=1S/C23H30N6O/c1-23(2,3)29-22(24-25-26-29)21(18-8-6-5-7-9-18)28-16-14-27(15-17-28)19-10-12-20(30-4)13-11-19/h5-13,21H,14-17H2,1-4H3
InChIKeyRWTMIMOBLIBHLD-UHFFFAOYSA-N
MW406.53 g/mol
LogP3.35
Rot. Bonds5

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

1-[(1-tert-butyltetrazol-5-yl)-phenylmethyl]-4-(4-methoxyphenyl)piperazine (PubChem CID 3208892) has the molecular formula C23H30N6O and a molecular weight of 406.53 g/mol. Its IUPAC name is 1-[(1-tert-butyltetrazol-5-yl)-phenylmethyl]-4-(4-methoxyphenyl)piperazine.

Molecular Properties

Compound Name1-[(1-tert-butyltetrazol-5-yl)-phenylmethyl]-4-(4-methoxyphenyl)piperazine
PubChem CID3208892
Molecular FormulaC23H30N6O
Molecular Weight406.53 g/mol
Exact Mass406.25
IUPAC Name1-[(1-tert-butyltetrazol-5-yl)-phenylmethyl]-4-(4-methoxyphenyl)piperazine
SMILESCOc1ccc(N2CCN(C(c3ccccc3)c3nnnn3C(C)(C)C)CC2)cc1
InChIInChI=1S/C23H30N6O/c1-23(2,3)29-22(24-25-26-29)21(18-8-6-5-7-9-18)28-16-14-27(15-17-28)19-10-12-20(30-4)13-11-19/h5-13,21H,14-17H2,1-4H3
InChIKeyRWTMIMOBLIBHLD-UHFFFAOYSA-N
XLogP3.35
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[(1-tert-butyltetrazol-5-yl)-phenylmethyl]-4-(4-methoxyphenyl)piperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(1-tert-butyltetrazol-5-yl)-phenylmethyl]-4-(4-methoxyphenyl)piperazine?
The IUPAC name of 1-[(1-tert-butyltetrazol-5-yl)-phenylmethyl]-4-(4-methoxyphenyl)piperazine (CID 3208892) is 1-[(1-tert-butyltetrazol-5-yl)-phenylmethyl]-4-(4-methoxyphenyl)piperazine.
What is the SMILES notation for 1-[(1-tert-butyltetrazol-5-yl)-phenylmethyl]-4-(4-methoxyphenyl)piperazine?
The canonical SMILES for 1-[(1-tert-butyltetrazol-5-yl)-phenylmethyl]-4-(4-methoxyphenyl)piperazine is COc1ccc(N2CCN(C(c3ccccc3)c3nnnn3C(C)(C)C)CC2)cc1.
What is the InChIKey of 1-[(1-tert-butyltetrazol-5-yl)-phenylmethyl]-4-(4-methoxyphenyl)piperazine?
The InChIKey is RWTMIMOBLIBHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O/c1-23(2,3)29-22(24-25-26-29)21(18-8-6-5-7-9-18)28-16-14-27(15-17-28)19-10-12-20(30-4)13-11-19/h5-13,21H,14-17H2,1-4H3.
What are the key properties of 1-[(1-tert-butyltetrazol-5-yl)-phenylmethyl]-4-(4-methoxyphenyl)piperazine?
1-[(1-tert-butyltetrazol-5-yl)-phenylmethyl]-4-(4-methoxyphenyl)piperazine has a molecular weight of 406.53 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-tert-butyltetrazol-5-yl)-phenylmethyl]-4-(4-methoxyphenyl)piperazine is sourced from PubChem (CID 3208892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).