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

C31H29N7O — CID 162652190

IUPACN-butyl-4-pyridin-4-yl-N-[(1R)-1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]-1,3-benzoxazol-2-amine
SMILESCCCCN(c1nc2c(-c3ccncc3)cccc2o1)[C@H](C)c1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C31H29N7O/c1-3-4-20-38(31-33-29-26(10-7-11-28(29)39-31)24-16-18-32-19-17-24)21(2)22-12-14-23(15-13-22)25-8-5-6-9-27(25)30-34-36-37-35-30/h5-19,21H,3-4,20H2,1-2H3,(H,34,35,36,37)/t21-/m1/s1
InChIKeyXWMGDHUONKIMQA-OAQYLSRUSA-N
MW515.62 g/mol
LogP7.10
Rot. Bonds9

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

N-butyl-4-pyridin-4-yl-N-[(1R)-1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]-1,3-benzoxazol-2-amine (PubChem CID 162652190) has the molecular formula C31H29N7O and a molecular weight of 515.62 g/mol. Its IUPAC name is N-butyl-4-pyridin-4-yl-N-[(1R)-1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-butyl-4-pyridin-4-yl-N-[(1R)-1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]-1,3-benzoxazol-2-amine
PubChem CID162652190
Molecular FormulaC31H29N7O
Molecular Weight515.62 g/mol
Exact Mass515.24
IUPAC NameN-butyl-4-pyridin-4-yl-N-[(1R)-1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]-1,3-benzoxazol-2-amine
SMILESCCCCN(c1nc2c(-c3ccncc3)cccc2o1)[C@H](C)c1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C31H29N7O/c1-3-4-20-38(31-33-29-26(10-7-11-28(29)39-31)24-16-18-32-19-17-24)21(2)22-12-14-23(15-13-22)25-8-5-6-9-27(25)30-34-36-37-35-30/h5-19,21H,3-4,20H2,1-2H3,(H,34,35,36,37)/t21-/m1/s1
InChIKeyXWMGDHUONKIMQA-OAQYLSRUSA-N
XLogP7.10
TPSA96.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.62
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-butyl-4-pyridin-4-yl-N-[(1R)-1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]-1,3-benzoxazol-2-amine?
The IUPAC name of N-butyl-4-pyridin-4-yl-N-[(1R)-1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]-1,3-benzoxazol-2-amine (CID 162652190) is N-butyl-4-pyridin-4-yl-N-[(1R)-1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-butyl-4-pyridin-4-yl-N-[(1R)-1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]-1,3-benzoxazol-2-amine?
The canonical SMILES for N-butyl-4-pyridin-4-yl-N-[(1R)-1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]-1,3-benzoxazol-2-amine is CCCCN(c1nc2c(-c3ccncc3)cccc2o1)[C@H](C)c1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of N-butyl-4-pyridin-4-yl-N-[(1R)-1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]-1,3-benzoxazol-2-amine?
The InChIKey is XWMGDHUONKIMQA-OAQYLSRUSA-N. The full InChI is InChI=1S/C31H29N7O/c1-3-4-20-38(31-33-29-26(10-7-11-28(29)39-31)24-16-18-32-19-17-24)21(2)22-12-14-23(15-13-22)25-8-5-6-9-27(25)30-34-36-37-35-30/h5-19,21H,3-4,20H2,1-2H3,(H,34,35,36,37)/t21-/m1/s1.
What are the key properties of N-butyl-4-pyridin-4-yl-N-[(1R)-1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]-1,3-benzoxazol-2-amine?
N-butyl-4-pyridin-4-yl-N-[(1R)-1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]-1,3-benzoxazol-2-amine has a molecular weight of 515.62 g/mol, XLogP of 7.10, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-pyridin-4-yl-N-[(1R)-1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 162652190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).