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

C23H30N6 — CID 53300966

IUPAC1-[(1-butyltetrazol-5-yl)-phenylmethyl]-4-(4-methylphenyl)piperazine
SMILESCCCCn1nnnc1C(c1ccccc1)N1CCN(c2ccc(C)cc2)CC1
InChIInChI=1S/C23H30N6/c1-3-4-14-29-23(24-25-26-29)22(20-8-6-5-7-9-20)28-17-15-27(16-18-28)21-12-10-19(2)11-13-21/h5-13,22H,3-4,14-18H2,1-2H3
InChIKeyKTPRUGZPTAIKJT-UHFFFAOYSA-N
MW390.54 g/mol
LogP3.69
Rot. Bonds7

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

1-[(1-butyltetrazol-5-yl)-phenylmethyl]-4-(4-methylphenyl)piperazine (PubChem CID 53300966) has the molecular formula C23H30N6 and a molecular weight of 390.54 g/mol. Its IUPAC name is 1-[(1-butyltetrazol-5-yl)-phenylmethyl]-4-(4-methylphenyl)piperazine.

Molecular Properties

Compound Name1-[(1-butyltetrazol-5-yl)-phenylmethyl]-4-(4-methylphenyl)piperazine
PubChem CID53300966
Molecular FormulaC23H30N6
Molecular Weight390.54 g/mol
Exact Mass390.25
IUPAC Name1-[(1-butyltetrazol-5-yl)-phenylmethyl]-4-(4-methylphenyl)piperazine
SMILESCCCCn1nnnc1C(c1ccccc1)N1CCN(c2ccc(C)cc2)CC1
InChIInChI=1S/C23H30N6/c1-3-4-14-29-23(24-25-26-29)22(20-8-6-5-7-9-20)28-17-15-27(16-18-28)21-12-10-19(2)11-13-21/h5-13,22H,3-4,14-18H2,1-2H3
InChIKeyKTPRUGZPTAIKJT-UHFFFAOYSA-N
XLogP3.69
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.54
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 1-[(1-butyltetrazol-5-yl)-phenylmethyl]-4-(4-methylphenyl)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-butyltetrazol-5-yl)-phenylmethyl]-4-(4-methylphenyl)piperazine?
The IUPAC name of 1-[(1-butyltetrazol-5-yl)-phenylmethyl]-4-(4-methylphenyl)piperazine (CID 53300966) is 1-[(1-butyltetrazol-5-yl)-phenylmethyl]-4-(4-methylphenyl)piperazine.
What is the SMILES notation for 1-[(1-butyltetrazol-5-yl)-phenylmethyl]-4-(4-methylphenyl)piperazine?
The canonical SMILES for 1-[(1-butyltetrazol-5-yl)-phenylmethyl]-4-(4-methylphenyl)piperazine is CCCCn1nnnc1C(c1ccccc1)N1CCN(c2ccc(C)cc2)CC1.
What is the InChIKey of 1-[(1-butyltetrazol-5-yl)-phenylmethyl]-4-(4-methylphenyl)piperazine?
The InChIKey is KTPRUGZPTAIKJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6/c1-3-4-14-29-23(24-25-26-29)22(20-8-6-5-7-9-20)28-17-15-27(16-18-28)21-12-10-19(2)11-13-21/h5-13,22H,3-4,14-18H2,1-2H3.
What are the key properties of 1-[(1-butyltetrazol-5-yl)-phenylmethyl]-4-(4-methylphenyl)piperazine?
1-[(1-butyltetrazol-5-yl)-phenylmethyl]-4-(4-methylphenyl)piperazine has a molecular weight of 390.54 g/mol, XLogP of 3.69, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-butyltetrazol-5-yl)-phenylmethyl]-4-(4-methylphenyl)piperazine is sourced from PubChem (CID 53300966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).