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

C31H31N7O — CID 162663355

IUPACN-butyl-4-(1-methylpyrrol-2-yl)-N-[(1R)-1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]-1,3-benzoxazol-2-amine
SMILESCCCCN(c1nc2c(-c3cccn3C)cccc2o1)[C@H](C)c1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C31H31N7O/c1-4-5-20-38(31-32-29-26(12-8-14-28(29)39-31)27-13-9-19-37(27)3)21(2)22-15-17-23(18-16-22)24-10-6-7-11-25(24)30-33-35-36-34-30/h6-19,21H,4-5,20H2,1-3H3,(H,33,34,35,36)/t21-/m1/s1
InChIKeyVAMZJCBSILJDLK-OAQYLSRUSA-N
MW517.64 g/mol
LogP7.05
Rot. Bonds9

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

N-butyl-4-(1-methylpyrrol-2-yl)-N-[(1R)-1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]-1,3-benzoxazol-2-amine (PubChem CID 162663355) has the molecular formula C31H31N7O and a molecular weight of 517.64 g/mol. Its IUPAC name is N-butyl-4-(1-methylpyrrol-2-yl)-N-[(1R)-1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-butyl-4-(1-methylpyrrol-2-yl)-N-[(1R)-1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]-1,3-benzoxazol-2-amine
PubChem CID162663355
Molecular FormulaC31H31N7O
Molecular Weight517.64 g/mol
Exact Mass517.26
IUPAC NameN-butyl-4-(1-methylpyrrol-2-yl)-N-[(1R)-1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]-1,3-benzoxazol-2-amine
SMILESCCCCN(c1nc2c(-c3cccn3C)cccc2o1)[C@H](C)c1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C31H31N7O/c1-4-5-20-38(31-32-29-26(12-8-14-28(29)39-31)27-13-9-19-37(27)3)21(2)22-15-17-23(18-16-22)24-10-6-7-11-25(24)30-33-35-36-34-30/h6-19,21H,4-5,20H2,1-3H3,(H,33,34,35,36)/t21-/m1/s1
InChIKeyVAMZJCBSILJDLK-OAQYLSRUSA-N
XLogP7.05
TPSA88.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.64
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-butyl-4-(1-methylpyrrol-2-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-(1-methylpyrrol-2-yl)-N-[(1R)-1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]-1,3-benzoxazol-2-amine (CID 162663355) is N-butyl-4-(1-methylpyrrol-2-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-(1-methylpyrrol-2-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-(1-methylpyrrol-2-yl)-N-[(1R)-1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]-1,3-benzoxazol-2-amine is CCCCN(c1nc2c(-c3cccn3C)cccc2o1)[C@H](C)c1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of N-butyl-4-(1-methylpyrrol-2-yl)-N-[(1R)-1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]-1,3-benzoxazol-2-amine?
The InChIKey is VAMZJCBSILJDLK-OAQYLSRUSA-N. The full InChI is InChI=1S/C31H31N7O/c1-4-5-20-38(31-32-29-26(12-8-14-28(29)39-31)27-13-9-19-37(27)3)21(2)22-15-17-23(18-16-22)24-10-6-7-11-25(24)30-33-35-36-34-30/h6-19,21H,4-5,20H2,1-3H3,(H,33,34,35,36)/t21-/m1/s1.
What are the key properties of N-butyl-4-(1-methylpyrrol-2-yl)-N-[(1R)-1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]-1,3-benzoxazol-2-amine?
N-butyl-4-(1-methylpyrrol-2-yl)-N-[(1R)-1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]-1,3-benzoxazol-2-amine has a molecular weight of 517.64 g/mol, XLogP of 7.05, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-(1-methylpyrrol-2-yl)-N-[(1R)-1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 162663355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).