(Z)-3-[2-[2-(azepan-1-yl)ethoxy]phenyl]-2-(1,2-benzoxazol-3-yl)prop-2-enenitrile;hydrobromide

C24H26BrN3O2 — CID 12793381

IUPAC(Z)-3-[2-[2-(azepan-1-yl)ethoxy]phenyl]-2-(1,2-benzoxazol-3-yl)prop-2-enenitrile;hydrobromide
SMILESBr.N#C/C(=C\c1ccccc1OCCN1CCCCCC1)c1noc2ccccc12
InChIInChI=1S/C24H25N3O2.BrH/c25-18-20(24-21-10-4-6-12-23(21)29-26-24)17-19-9-3-5-11-22(19)28-16-15-27-13-7-1-2-8-14-27;/h3-6,9-12,17H,1-2,7-8,13-16H2;1H/b20-17+;
InChIKeyFWJVUTIFKVSJEW-SJEOTZHBSA-N
MW468.40 g/mol
LogP5.72
Rot. Bonds6

About (Z)-3-[2-[2-(azepan-1-yl)ethoxy]phenyl]-2-(1,2-benzoxazol-3-yl)prop-2-enenitrile;hydrobromide

(Z)-3-[2-[2-(azepan-1-yl)ethoxy]phenyl]-2-(1,2-benzoxazol-3-yl)prop-2-enenitrile;hydrobromide (PubChem CID 12793381) has the molecular formula C24H26BrN3O2 and a molecular weight of 468.40 g/mol. Its IUPAC name is (Z)-3-[2-[2-(azepan-1-yl)ethoxy]phenyl]-2-(1,2-benzoxazol-3-yl)prop-2-enenitrile;hydrobromide.

Molecular Properties

Compound Name(Z)-3-[2-[2-(azepan-1-yl)ethoxy]phenyl]-2-(1,2-benzoxazol-3-yl)prop-2-enenitrile;hydrobromide
PubChem CID12793381
Molecular FormulaC24H26BrN3O2
Molecular Weight468.40 g/mol
Exact Mass467.12
IUPAC Name(Z)-3-[2-[2-(azepan-1-yl)ethoxy]phenyl]-2-(1,2-benzoxazol-3-yl)prop-2-enenitrile;hydrobromide
SMILESBr.N#C/C(=C\c1ccccc1OCCN1CCCCCC1)c1noc2ccccc12
InChIInChI=1S/C24H25N3O2.BrH/c25-18-20(24-21-10-4-6-12-23(21)29-26-24)17-19-9-3-5-11-22(19)28-16-15-27-13-7-1-2-8-14-27;/h3-6,9-12,17H,1-2,7-8,13-16H2;1H/b20-17+;
InChIKeyFWJVUTIFKVSJEW-SJEOTZHBSA-N
XLogP5.72
TPSA62.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.40
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[2-[2-(azepan-1-yl)ethoxy]phenyl]-2-(1,2-benzoxazol-3-yl)prop-2-enenitrile;hydrobromide?
The IUPAC name of (Z)-3-[2-[2-(azepan-1-yl)ethoxy]phenyl]-2-(1,2-benzoxazol-3-yl)prop-2-enenitrile;hydrobromide (CID 12793381) is (Z)-3-[2-[2-(azepan-1-yl)ethoxy]phenyl]-2-(1,2-benzoxazol-3-yl)prop-2-enenitrile;hydrobromide.
What is the SMILES notation for (Z)-3-[2-[2-(azepan-1-yl)ethoxy]phenyl]-2-(1,2-benzoxazol-3-yl)prop-2-enenitrile;hydrobromide?
The canonical SMILES for (Z)-3-[2-[2-(azepan-1-yl)ethoxy]phenyl]-2-(1,2-benzoxazol-3-yl)prop-2-enenitrile;hydrobromide is Br.N#C/C(=C\c1ccccc1OCCN1CCCCCC1)c1noc2ccccc12.
What is the InChIKey of (Z)-3-[2-[2-(azepan-1-yl)ethoxy]phenyl]-2-(1,2-benzoxazol-3-yl)prop-2-enenitrile;hydrobromide?
The InChIKey is FWJVUTIFKVSJEW-SJEOTZHBSA-N. The full InChI is InChI=1S/C24H25N3O2.BrH/c25-18-20(24-21-10-4-6-12-23(21)29-26-24)17-19-9-3-5-11-22(19)28-16-15-27-13-7-1-2-8-14-27;/h3-6,9-12,17H,1-2,7-8,13-16H2;1H/b20-17+;.
What are the key properties of (Z)-3-[2-[2-(azepan-1-yl)ethoxy]phenyl]-2-(1,2-benzoxazol-3-yl)prop-2-enenitrile;hydrobromide?
(Z)-3-[2-[2-(azepan-1-yl)ethoxy]phenyl]-2-(1,2-benzoxazol-3-yl)prop-2-enenitrile;hydrobromide has a molecular weight of 468.40 g/mol, XLogP of 5.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[2-[2-(azepan-1-yl)ethoxy]phenyl]-2-(1,2-benzoxazol-3-yl)prop-2-enenitrile;hydrobromide is sourced from PubChem (CID 12793381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).