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

C27H28N6O — CID 155535518

IUPACN-butyl-N-[1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]propyl]-1,3-benzoxazol-2-amine
SMILESCCCCN(c1nc2ccccc2o1)C(CC)c1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C27H28N6O/c1-3-5-18-33(27-28-23-12-8-9-13-25(23)34-27)24(4-2)20-16-14-19(15-17-20)21-10-6-7-11-22(21)26-29-31-32-30-26/h6-17,24H,3-5,18H2,1-2H3,(H,29,30,31,32)
InChIKeyPFEPVQJOFADWCF-UHFFFAOYSA-N
MW452.56 g/mol
LogP6.43
Rot. Bonds9

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

N-butyl-N-[1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]propyl]-1,3-benzoxazol-2-amine (PubChem CID 155535518) has the molecular formula C27H28N6O and a molecular weight of 452.56 g/mol. Its IUPAC name is N-butyl-N-[1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]propyl]-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-butyl-N-[1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]propyl]-1,3-benzoxazol-2-amine
PubChem CID155535518
Molecular FormulaC27H28N6O
Molecular Weight452.56 g/mol
Exact Mass452.23
IUPAC NameN-butyl-N-[1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]propyl]-1,3-benzoxazol-2-amine
SMILESCCCCN(c1nc2ccccc2o1)C(CC)c1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C27H28N6O/c1-3-5-18-33(27-28-23-12-8-9-13-25(23)34-27)24(4-2)20-16-14-19(15-17-20)21-10-6-7-11-22(21)26-29-31-32-30-26/h6-17,24H,3-5,18H2,1-2H3,(H,29,30,31,32)
InChIKeyPFEPVQJOFADWCF-UHFFFAOYSA-N
XLogP6.43
TPSA83.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.56
LogP ≤ 56.43
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]propyl]-1,3-benzoxazol-2-amine?
The IUPAC name of N-butyl-N-[1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]propyl]-1,3-benzoxazol-2-amine (CID 155535518) is N-butyl-N-[1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]propyl]-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-butyl-N-[1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]propyl]-1,3-benzoxazol-2-amine?
The canonical SMILES for N-butyl-N-[1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]propyl]-1,3-benzoxazol-2-amine is CCCCN(c1nc2ccccc2o1)C(CC)c1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of N-butyl-N-[1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]propyl]-1,3-benzoxazol-2-amine?
The InChIKey is PFEPVQJOFADWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O/c1-3-5-18-33(27-28-23-12-8-9-13-25(23)34-27)24(4-2)20-16-14-19(15-17-20)21-10-6-7-11-22(21)26-29-31-32-30-26/h6-17,24H,3-5,18H2,1-2H3,(H,29,30,31,32).
What are the key properties of N-butyl-N-[1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]propyl]-1,3-benzoxazol-2-amine?
N-butyl-N-[1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]propyl]-1,3-benzoxazol-2-amine has a molecular weight of 452.56 g/mol, XLogP of 6.43, 9 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]propyl]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 155535518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).