N-(3-bromo-4-imidazol-1-ylphenyl)-N-ethyl-3,6-dimethyl-1,2-benzoxazol-5-amine

C20H19BrN4O — CID 155187698

IUPACN-(3-bromo-4-imidazol-1-ylphenyl)-N-ethyl-3,6-dimethyl-1,2-benzoxazol-5-amine
SMILESCCN(c1ccc(-n2ccnc2)c(Br)c1)c1cc2c(C)noc2cc1C
InChIInChI=1S/C20H19BrN4O/c1-4-25(19-11-16-14(3)23-26-20(16)9-13(19)2)15-5-6-18(17(21)10-15)24-8-7-22-12-24/h5-12H,4H2,1-3H3
InChIKeyDHFNSCGVDRTVJV-UHFFFAOYSA-N
MW411.30 g/mol
LogP5.55
Rot. Bonds4

About N-(3-bromo-4-imidazol-1-ylphenyl)-N-ethyl-3,6-dimethyl-1,2-benzoxazol-5-amine

N-(3-bromo-4-imidazol-1-ylphenyl)-N-ethyl-3,6-dimethyl-1,2-benzoxazol-5-amine (PubChem CID 155187698) has the molecular formula C20H19BrN4O and a molecular weight of 411.30 g/mol. Its IUPAC name is N-(3-bromo-4-imidazol-1-ylphenyl)-N-ethyl-3,6-dimethyl-1,2-benzoxazol-5-amine.

Molecular Properties

Compound NameN-(3-bromo-4-imidazol-1-ylphenyl)-N-ethyl-3,6-dimethyl-1,2-benzoxazol-5-amine
PubChem CID155187698
Molecular FormulaC20H19BrN4O
Molecular Weight411.30 g/mol
Exact Mass410.07
IUPAC NameN-(3-bromo-4-imidazol-1-ylphenyl)-N-ethyl-3,6-dimethyl-1,2-benzoxazol-5-amine
SMILESCCN(c1ccc(-n2ccnc2)c(Br)c1)c1cc2c(C)noc2cc1C
InChIInChI=1S/C20H19BrN4O/c1-4-25(19-11-16-14(3)23-26-20(16)9-13(19)2)15-5-6-18(17(21)10-15)24-8-7-22-12-24/h5-12H,4H2,1-3H3
InChIKeyDHFNSCGVDRTVJV-UHFFFAOYSA-N
XLogP5.55
TPSA47.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.30
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4-imidazol-1-ylphenyl)-N-ethyl-3,6-dimethyl-1,2-benzoxazol-5-amine?
The IUPAC name of N-(3-bromo-4-imidazol-1-ylphenyl)-N-ethyl-3,6-dimethyl-1,2-benzoxazol-5-amine (CID 155187698) is N-(3-bromo-4-imidazol-1-ylphenyl)-N-ethyl-3,6-dimethyl-1,2-benzoxazol-5-amine.
What is the SMILES notation for N-(3-bromo-4-imidazol-1-ylphenyl)-N-ethyl-3,6-dimethyl-1,2-benzoxazol-5-amine?
The canonical SMILES for N-(3-bromo-4-imidazol-1-ylphenyl)-N-ethyl-3,6-dimethyl-1,2-benzoxazol-5-amine is CCN(c1ccc(-n2ccnc2)c(Br)c1)c1cc2c(C)noc2cc1C.
What is the InChIKey of N-(3-bromo-4-imidazol-1-ylphenyl)-N-ethyl-3,6-dimethyl-1,2-benzoxazol-5-amine?
The InChIKey is DHFNSCGVDRTVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN4O/c1-4-25(19-11-16-14(3)23-26-20(16)9-13(19)2)15-5-6-18(17(21)10-15)24-8-7-22-12-24/h5-12H,4H2,1-3H3.
What are the key properties of N-(3-bromo-4-imidazol-1-ylphenyl)-N-ethyl-3,6-dimethyl-1,2-benzoxazol-5-amine?
N-(3-bromo-4-imidazol-1-ylphenyl)-N-ethyl-3,6-dimethyl-1,2-benzoxazol-5-amine has a molecular weight of 411.30 g/mol, XLogP of 5.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-4-imidazol-1-ylphenyl)-N-ethyl-3,6-dimethyl-1,2-benzoxazol-5-amine is sourced from PubChem (CID 155187698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).