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

C30H30N8O — CID 162674241

IUPACN-butyl-4-(1-methylimidazol-2-yl)-N-[(1R)-1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]-1,3-benzoxazol-2-amine
SMILESCCCCN(c1nc2c(-c3nccn3C)cccc2o1)[C@H](C)c1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C30H30N8O/c1-4-5-18-38(30-32-27-25(11-8-12-26(27)39-30)29-31-17-19-37(29)3)20(2)21-13-15-22(16-14-21)23-9-6-7-10-24(23)28-33-35-36-34-28/h6-17,19-20H,4-5,18H2,1-3H3,(H,33,34,35,36)/t20-/m1/s1
InChIKeyQIGYMKJLVVJUKJ-HXUWFJFHSA-N
MW518.63 g/mol
LogP6.44
Rot. Bonds9

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

N-butyl-4-(1-methylimidazol-2-yl)-N-[(1R)-1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]-1,3-benzoxazol-2-amine (PubChem CID 162674241) has the molecular formula C30H30N8O and a molecular weight of 518.63 g/mol. Its IUPAC name is N-butyl-4-(1-methylimidazol-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-methylimidazol-2-yl)-N-[(1R)-1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]-1,3-benzoxazol-2-amine
PubChem CID162674241
Molecular FormulaC30H30N8O
Molecular Weight518.63 g/mol
Exact Mass518.25
IUPAC NameN-butyl-4-(1-methylimidazol-2-yl)-N-[(1R)-1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]-1,3-benzoxazol-2-amine
SMILESCCCCN(c1nc2c(-c3nccn3C)cccc2o1)[C@H](C)c1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C30H30N8O/c1-4-5-18-38(30-32-27-25(11-8-12-26(27)39-30)29-31-17-19-37(29)3)20(2)21-13-15-22(16-14-21)23-9-6-7-10-24(23)28-33-35-36-34-28/h6-17,19-20H,4-5,18H2,1-3H3,(H,33,34,35,36)/t20-/m1/s1
InChIKeyQIGYMKJLVVJUKJ-HXUWFJFHSA-N
XLogP6.44
TPSA101.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.63
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-butyl-4-(1-methylimidazol-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-methylimidazol-2-yl)-N-[(1R)-1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]-1,3-benzoxazol-2-amine (CID 162674241) is N-butyl-4-(1-methylimidazol-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-methylimidazol-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-methylimidazol-2-yl)-N-[(1R)-1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]-1,3-benzoxazol-2-amine is CCCCN(c1nc2c(-c3nccn3C)cccc2o1)[C@H](C)c1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of N-butyl-4-(1-methylimidazol-2-yl)-N-[(1R)-1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]-1,3-benzoxazol-2-amine?
The InChIKey is QIGYMKJLVVJUKJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C30H30N8O/c1-4-5-18-38(30-32-27-25(11-8-12-26(27)39-30)29-31-17-19-37(29)3)20(2)21-13-15-22(16-14-21)23-9-6-7-10-24(23)28-33-35-36-34-28/h6-17,19-20H,4-5,18H2,1-3H3,(H,33,34,35,36)/t20-/m1/s1.
What are the key properties of N-butyl-4-(1-methylimidazol-2-yl)-N-[(1R)-1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]-1,3-benzoxazol-2-amine?
N-butyl-4-(1-methylimidazol-2-yl)-N-[(1R)-1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]-1,3-benzoxazol-2-amine has a molecular weight of 518.63 g/mol, XLogP of 6.44, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-(1-methylimidazol-2-yl)-N-[(1R)-1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 162674241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).