2-[4-[1-benzofuran-2-yl-(1-butyltetrazol-5-yl)methyl]piperazin-1-yl]-N,N-dimethylethanamine

C22H33N7O — CID 53300916

IUPAC2-[4-[1-benzofuran-2-yl-(1-butyltetrazol-5-yl)methyl]piperazin-1-yl]-N,N-dimethylethanamine
SMILESCCCCn1nnnc1C(c1cc2ccccc2o1)N1CCN(CCN(C)C)CC1
InChIInChI=1S/C22H33N7O/c1-4-5-10-29-22(23-24-25-29)21(20-17-18-8-6-7-9-19(18)30-20)28-15-13-27(14-16-28)12-11-26(2)3/h6-9,17,21H,4-5,10-16H2,1-3H3
InChIKeyDTCRPPNDYFPFQE-UHFFFAOYSA-N
MW411.55 g/mol
LogP2.49
Rot. Bonds9

About 2-[4-[1-benzofuran-2-yl-(1-butyltetrazol-5-yl)methyl]piperazin-1-yl]-N,N-dimethylethanamine

2-[4-[1-benzofuran-2-yl-(1-butyltetrazol-5-yl)methyl]piperazin-1-yl]-N,N-dimethylethanamine (PubChem CID 53300916) has the molecular formula C22H33N7O and a molecular weight of 411.55 g/mol. Its IUPAC name is 2-[4-[1-benzofuran-2-yl-(1-butyltetrazol-5-yl)methyl]piperazin-1-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[4-[1-benzofuran-2-yl-(1-butyltetrazol-5-yl)methyl]piperazin-1-yl]-N,N-dimethylethanamine
PubChem CID53300916
Molecular FormulaC22H33N7O
Molecular Weight411.55 g/mol
Exact Mass411.27
IUPAC Name2-[4-[1-benzofuran-2-yl-(1-butyltetrazol-5-yl)methyl]piperazin-1-yl]-N,N-dimethylethanamine
SMILESCCCCn1nnnc1C(c1cc2ccccc2o1)N1CCN(CCN(C)C)CC1
InChIInChI=1S/C22H33N7O/c1-4-5-10-29-22(23-24-25-29)21(20-17-18-8-6-7-9-19(18)30-20)28-15-13-27(14-16-28)12-11-26(2)3/h6-9,17,21H,4-5,10-16H2,1-3H3
InChIKeyDTCRPPNDYFPFQE-UHFFFAOYSA-N
XLogP2.49
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-benzofuran-2-yl-(1-butyltetrazol-5-yl)methyl]piperazin-1-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[4-[1-benzofuran-2-yl-(1-butyltetrazol-5-yl)methyl]piperazin-1-yl]-N,N-dimethylethanamine (CID 53300916) is 2-[4-[1-benzofuran-2-yl-(1-butyltetrazol-5-yl)methyl]piperazin-1-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[4-[1-benzofuran-2-yl-(1-butyltetrazol-5-yl)methyl]piperazin-1-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[4-[1-benzofuran-2-yl-(1-butyltetrazol-5-yl)methyl]piperazin-1-yl]-N,N-dimethylethanamine is CCCCn1nnnc1C(c1cc2ccccc2o1)N1CCN(CCN(C)C)CC1.
What is the InChIKey of 2-[4-[1-benzofuran-2-yl-(1-butyltetrazol-5-yl)methyl]piperazin-1-yl]-N,N-dimethylethanamine?
The InChIKey is DTCRPPNDYFPFQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N7O/c1-4-5-10-29-22(23-24-25-29)21(20-17-18-8-6-7-9-19(18)30-20)28-15-13-27(14-16-28)12-11-26(2)3/h6-9,17,21H,4-5,10-16H2,1-3H3.
What are the key properties of 2-[4-[1-benzofuran-2-yl-(1-butyltetrazol-5-yl)methyl]piperazin-1-yl]-N,N-dimethylethanamine?
2-[4-[1-benzofuran-2-yl-(1-butyltetrazol-5-yl)methyl]piperazin-1-yl]-N,N-dimethylethanamine has a molecular weight of 411.55 g/mol, XLogP of 2.49, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-benzofuran-2-yl-(1-butyltetrazol-5-yl)methyl]piperazin-1-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 53300916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).