4-[(4-benzylpiperazin-1-yl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-N,N-dimethylaniline

C24H33N7O — CID 648702

IUPAC4-[(4-benzylpiperazin-1-yl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-N,N-dimethylaniline
SMILESCOCCn1nnnc1C(c1ccc(N(C)C)cc1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C24H33N7O/c1-28(2)22-11-9-21(10-12-22)23(24-25-26-27-31(24)17-18-32-3)30-15-13-29(14-16-30)19-20-7-5-4-6-8-20/h4-12,23H,13-19H2,1-3H3
InChIKeyKCWDMWWTJKXNGW-UHFFFAOYSA-N
MW435.58 g/mol
LogP2.29
Rot. Bonds9

About 4-[(4-benzylpiperazin-1-yl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-N,N-dimethylaniline

4-[(4-benzylpiperazin-1-yl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-N,N-dimethylaniline (PubChem CID 648702) has the molecular formula C24H33N7O and a molecular weight of 435.58 g/mol. Its IUPAC name is 4-[(4-benzylpiperazin-1-yl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[(4-benzylpiperazin-1-yl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-N,N-dimethylaniline
PubChem CID648702
Molecular FormulaC24H33N7O
Molecular Weight435.58 g/mol
Exact Mass435.27
IUPAC Name4-[(4-benzylpiperazin-1-yl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-N,N-dimethylaniline
SMILESCOCCn1nnnc1C(c1ccc(N(C)C)cc1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C24H33N7O/c1-28(2)22-11-9-21(10-12-22)23(24-25-26-27-31(24)17-18-32-3)30-15-13-29(14-16-30)19-20-7-5-4-6-8-20/h4-12,23H,13-19H2,1-3H3
InChIKeyKCWDMWWTJKXNGW-UHFFFAOYSA-N
XLogP2.29
TPSA62.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.58
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-benzylpiperazin-1-yl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-N,N-dimethylaniline?
The IUPAC name of 4-[(4-benzylpiperazin-1-yl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-N,N-dimethylaniline (CID 648702) is 4-[(4-benzylpiperazin-1-yl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[(4-benzylpiperazin-1-yl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[(4-benzylpiperazin-1-yl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-N,N-dimethylaniline is COCCn1nnnc1C(c1ccc(N(C)C)cc1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 4-[(4-benzylpiperazin-1-yl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-N,N-dimethylaniline?
The InChIKey is KCWDMWWTJKXNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N7O/c1-28(2)22-11-9-21(10-12-22)23(24-25-26-27-31(24)17-18-32-3)30-15-13-29(14-16-30)19-20-7-5-4-6-8-20/h4-12,23H,13-19H2,1-3H3.
What are the key properties of 4-[(4-benzylpiperazin-1-yl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-N,N-dimethylaniline?
4-[(4-benzylpiperazin-1-yl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-N,N-dimethylaniline has a molecular weight of 435.58 g/mol, XLogP of 2.29, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-benzylpiperazin-1-yl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-N,N-dimethylaniline is sourced from PubChem (CID 648702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).