N-butyl-N-[1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]-1,3-benzoxazol-2-amine

C26H26N6O — CID 155530073

IUPACN-butyl-N-[1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]-1,3-benzoxazol-2-amine
SMILESCCCCN(c1nc2ccccc2o1)C(C)c1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C26H26N6O/c1-3-4-17-32(26-27-23-11-7-8-12-24(23)33-26)18(2)19-13-15-20(16-14-19)21-9-5-6-10-22(21)25-28-30-31-29-25/h5-16,18H,3-4,17H2,1-2H3,(H,28,29,30,31)
InChIKeyXEHFWPJFUYLUSK-UHFFFAOYSA-N
MW438.54 g/mol
LogP6.04
Rot. Bonds8

About N-butyl-N-[1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]-1,3-benzoxazol-2-amine

N-butyl-N-[1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]-1,3-benzoxazol-2-amine (PubChem CID 155530073) has the molecular formula C26H26N6O and a molecular weight of 438.54 g/mol. Its IUPAC name is N-butyl-N-[1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-butyl-N-[1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]-1,3-benzoxazol-2-amine
PubChem CID155530073
Molecular FormulaC26H26N6O
Molecular Weight438.54 g/mol
Exact Mass438.22
IUPAC NameN-butyl-N-[1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]-1,3-benzoxazol-2-amine
SMILESCCCCN(c1nc2ccccc2o1)C(C)c1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C26H26N6O/c1-3-4-17-32(26-27-23-11-7-8-12-24(23)33-26)18(2)19-13-15-20(16-14-19)21-9-5-6-10-22(21)25-28-30-31-29-25/h5-16,18H,3-4,17H2,1-2H3,(H,28,29,30,31)
InChIKeyXEHFWPJFUYLUSK-UHFFFAOYSA-N
XLogP6.04
TPSA83.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.54
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]-1,3-benzoxazol-2-amine?
The IUPAC name of N-butyl-N-[1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]-1,3-benzoxazol-2-amine (CID 155530073) is N-butyl-N-[1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-butyl-N-[1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]-1,3-benzoxazol-2-amine?
The canonical SMILES for N-butyl-N-[1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]-1,3-benzoxazol-2-amine is CCCCN(c1nc2ccccc2o1)C(C)c1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of N-butyl-N-[1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]-1,3-benzoxazol-2-amine?
The InChIKey is XEHFWPJFUYLUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O/c1-3-4-17-32(26-27-23-11-7-8-12-24(23)33-26)18(2)19-13-15-20(16-14-19)21-9-5-6-10-22(21)25-28-30-31-29-25/h5-16,18H,3-4,17H2,1-2H3,(H,28,29,30,31).
What are the key properties of N-butyl-N-[1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]-1,3-benzoxazol-2-amine?
N-butyl-N-[1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]-1,3-benzoxazol-2-amine has a molecular weight of 438.54 g/mol, XLogP of 6.04, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 155530073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).