N-[1-benzofuran-2-yl-(1-tert-butyltetrazol-5-yl)methyl]-N-methyl-2-phenylethanamine

C23H27N5O — CID 53301024

IUPACN-[1-benzofuran-2-yl-(1-tert-butyltetrazol-5-yl)methyl]-N-methyl-2-phenylethanamine
SMILESCN(CCc1ccccc1)C(c1cc2ccccc2o1)c1nnnn1C(C)(C)C
InChIInChI=1S/C23H27N5O/c1-23(2,3)28-22(24-25-26-28)21(20-16-18-12-8-9-13-19(18)29-20)27(4)15-14-17-10-6-5-7-11-17/h5-13,16,21H,14-15H2,1-4H3
InChIKeyMGILAJBCGGZHBW-UHFFFAOYSA-N
MW389.50 g/mol
LogP4.44
Rot. Bonds6

About N-[1-benzofuran-2-yl-(1-tert-butyltetrazol-5-yl)methyl]-N-methyl-2-phenylethanamine

N-[1-benzofuran-2-yl-(1-tert-butyltetrazol-5-yl)methyl]-N-methyl-2-phenylethanamine (PubChem CID 53301024) has the molecular formula C23H27N5O and a molecular weight of 389.50 g/mol. Its IUPAC name is N-[1-benzofuran-2-yl-(1-tert-butyltetrazol-5-yl)methyl]-N-methyl-2-phenylethanamine.

Molecular Properties

Compound NameN-[1-benzofuran-2-yl-(1-tert-butyltetrazol-5-yl)methyl]-N-methyl-2-phenylethanamine
PubChem CID53301024
Molecular FormulaC23H27N5O
Molecular Weight389.50 g/mol
Exact Mass389.22
IUPAC NameN-[1-benzofuran-2-yl-(1-tert-butyltetrazol-5-yl)methyl]-N-methyl-2-phenylethanamine
SMILESCN(CCc1ccccc1)C(c1cc2ccccc2o1)c1nnnn1C(C)(C)C
InChIInChI=1S/C23H27N5O/c1-23(2,3)28-22(24-25-26-28)21(20-16-18-12-8-9-13-19(18)29-20)27(4)15-14-17-10-6-5-7-11-17/h5-13,16,21H,14-15H2,1-4H3
InChIKeyMGILAJBCGGZHBW-UHFFFAOYSA-N
XLogP4.44
TPSA59.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-benzofuran-2-yl-(1-tert-butyltetrazol-5-yl)methyl]-N-methyl-2-phenylethanamine?
The IUPAC name of N-[1-benzofuran-2-yl-(1-tert-butyltetrazol-5-yl)methyl]-N-methyl-2-phenylethanamine (CID 53301024) is N-[1-benzofuran-2-yl-(1-tert-butyltetrazol-5-yl)methyl]-N-methyl-2-phenylethanamine.
What is the SMILES notation for N-[1-benzofuran-2-yl-(1-tert-butyltetrazol-5-yl)methyl]-N-methyl-2-phenylethanamine?
The canonical SMILES for N-[1-benzofuran-2-yl-(1-tert-butyltetrazol-5-yl)methyl]-N-methyl-2-phenylethanamine is CN(CCc1ccccc1)C(c1cc2ccccc2o1)c1nnnn1C(C)(C)C.
What is the InChIKey of N-[1-benzofuran-2-yl-(1-tert-butyltetrazol-5-yl)methyl]-N-methyl-2-phenylethanamine?
The InChIKey is MGILAJBCGGZHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O/c1-23(2,3)28-22(24-25-26-28)21(20-16-18-12-8-9-13-19(18)29-20)27(4)15-14-17-10-6-5-7-11-17/h5-13,16,21H,14-15H2,1-4H3.
What are the key properties of N-[1-benzofuran-2-yl-(1-tert-butyltetrazol-5-yl)methyl]-N-methyl-2-phenylethanamine?
N-[1-benzofuran-2-yl-(1-tert-butyltetrazol-5-yl)methyl]-N-methyl-2-phenylethanamine has a molecular weight of 389.50 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-benzofuran-2-yl-(1-tert-butyltetrazol-5-yl)methyl]-N-methyl-2-phenylethanamine is sourced from PubChem (CID 53301024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).