2-[4-[2-(4H-azepin-5-yl)ethyl]-3-methoxyphenyl]-1,3-benzoxazole

C22H20N2O2 — CID 142880500

IUPAC2-[4-[2-(4H-azepin-5-yl)ethyl]-3-methoxyphenyl]-1,3-benzoxazole
SMILESCOc1cc(-c2nc3ccccc3o2)ccc1CCC1=CC=NC=CC1
InChIInChI=1S/C22H20N2O2/c1-25-21-15-18(22-24-19-6-2-3-7-20(19)26-22)11-10-17(21)9-8-16-5-4-13-23-14-12-16/h2-4,6-7,10-15H,5,8-9H2,1H3
InChIKeyGGAYTYUMBBSDAI-UHFFFAOYSA-N
MW344.41 g/mol
LogP5.35
Rot. Bonds5

About 2-[4-[2-(4H-azepin-5-yl)ethyl]-3-methoxyphenyl]-1,3-benzoxazole

2-[4-[2-(4H-azepin-5-yl)ethyl]-3-methoxyphenyl]-1,3-benzoxazole (PubChem CID 142880500) has the molecular formula C22H20N2O2 and a molecular weight of 344.41 g/mol. Its IUPAC name is 2-[4-[2-(4H-azepin-5-yl)ethyl]-3-methoxyphenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-[2-(4H-azepin-5-yl)ethyl]-3-methoxyphenyl]-1,3-benzoxazole
PubChem CID142880500
Molecular FormulaC22H20N2O2
Molecular Weight344.41 g/mol
Exact Mass344.15
IUPAC Name2-[4-[2-(4H-azepin-5-yl)ethyl]-3-methoxyphenyl]-1,3-benzoxazole
SMILESCOc1cc(-c2nc3ccccc3o2)ccc1CCC1=CC=NC=CC1
InChIInChI=1S/C22H20N2O2/c1-25-21-15-18(22-24-19-6-2-3-7-20(19)26-22)11-10-17(21)9-8-16-5-4-13-23-14-12-16/h2-4,6-7,10-15H,5,8-9H2,1H3
InChIKeyGGAYTYUMBBSDAI-UHFFFAOYSA-N
XLogP5.35
TPSA47.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.41
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-methoxy-4-(pyridin-3-ylmethyl)phenyl]-1,3-benzoxazole
CID 10236648
2-[4-[(4-bromoimidazol-1-yl)methyl]-3-methoxyphenyl]-1,3-benzoxazole
CID 10150536
N'-[amino(methyl)amino]-2-[4-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]ethanimidamide
CID 142250608
methyl 1-[[4-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]methyl]imidazole-4-carboxylate
CID 10215632
2-(3-isocyanato-4-methoxyphenyl)-1,3-benzoxazole
CID 169354003
N-[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]formamide
CID 168653266
5-(1,3-benzoxazol-2-yl)-2-butylaniline
CID 159857474
6-[4-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]pyridin-3-amine
CID 10149716
2-[3-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
CID 762888
N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-(4-methoxy-3-methylphenyl)acetamide
CID 16848128
[5-(1,3-benzoxazol-2-yl)-2-(2-phenylethyl)phenyl]hydrazine
CID 174653712
2-(3,5-diiodo-4-methoxyphenyl)-1,3-benzoxazole
CID 24773372

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4H-azepin-5-yl)ethyl]-3-methoxyphenyl]-1,3-benzoxazole?
The IUPAC name of 2-[4-[2-(4H-azepin-5-yl)ethyl]-3-methoxyphenyl]-1,3-benzoxazole (CID 142880500) is 2-[4-[2-(4H-azepin-5-yl)ethyl]-3-methoxyphenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-[2-(4H-azepin-5-yl)ethyl]-3-methoxyphenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-[2-(4H-azepin-5-yl)ethyl]-3-methoxyphenyl]-1,3-benzoxazole is COc1cc(-c2nc3ccccc3o2)ccc1CCC1=CC=NC=CC1.
What is the InChIKey of 2-[4-[2-(4H-azepin-5-yl)ethyl]-3-methoxyphenyl]-1,3-benzoxazole?
The InChIKey is GGAYTYUMBBSDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O2/c1-25-21-15-18(22-24-19-6-2-3-7-20(19)26-22)11-10-17(21)9-8-16-5-4-13-23-14-12-16/h2-4,6-7,10-15H,5,8-9H2,1H3.
What are the key properties of 2-[4-[2-(4H-azepin-5-yl)ethyl]-3-methoxyphenyl]-1,3-benzoxazole?
2-[4-[2-(4H-azepin-5-yl)ethyl]-3-methoxyphenyl]-1,3-benzoxazole has a molecular weight of 344.41 g/mol, XLogP of 5.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4H-azepin-5-yl)ethyl]-3-methoxyphenyl]-1,3-benzoxazole is sourced from PubChem (CID 142880500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).