5-[(3-butan-2-yl-1,4-diazepan-1-yl)methyl]-3-methyl-1,2-oxazole

C14H25N3O — CID 64951129

IUPAC5-[(3-butan-2-yl-1,4-diazepan-1-yl)methyl]-3-methyl-1,2-oxazole
SMILESCCC(C)C1CN(Cc2cc(C)no2)CCCN1
InChIInChI=1S/C14H25N3O/c1-4-11(2)14-10-17(7-5-6-15-14)9-13-8-12(3)16-18-13/h8,11,14-15H,4-7,9-10H2,1-3H3
InChIKeyGYVMJGHJUYNJER-UHFFFAOYSA-N
MW251.37 g/mol
LogP2.19
Rot. Bonds4

About 5-[(3-butan-2-yl-1,4-diazepan-1-yl)methyl]-3-methyl-1,2-oxazole

5-[(3-butan-2-yl-1,4-diazepan-1-yl)methyl]-3-methyl-1,2-oxazole (PubChem CID 64951129) has the molecular formula C14H25N3O and a molecular weight of 251.37 g/mol. Its IUPAC name is 5-[(3-butan-2-yl-1,4-diazepan-1-yl)methyl]-3-methyl-1,2-oxazole.

Molecular Properties

Compound Name5-[(3-butan-2-yl-1,4-diazepan-1-yl)methyl]-3-methyl-1,2-oxazole
PubChem CID64951129
Molecular FormulaC14H25N3O
Molecular Weight251.37 g/mol
Exact Mass251.20
IUPAC Name5-[(3-butan-2-yl-1,4-diazepan-1-yl)methyl]-3-methyl-1,2-oxazole
SMILESCCC(C)C1CN(Cc2cc(C)no2)CCCN1
InChIInChI=1S/C14H25N3O/c1-4-11(2)14-10-17(7-5-6-15-14)9-13-8-12(3)16-18-13/h8,11,14-15H,4-7,9-10H2,1-3H3
InChIKeyGYVMJGHJUYNJER-UHFFFAOYSA-N
XLogP2.19
TPSA41.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-butan-2-yl-1,4-diazepan-1-yl)methyl]-3-methyl-1,2-oxazole?
The IUPAC name of 5-[(3-butan-2-yl-1,4-diazepan-1-yl)methyl]-3-methyl-1,2-oxazole (CID 64951129) is 5-[(3-butan-2-yl-1,4-diazepan-1-yl)methyl]-3-methyl-1,2-oxazole.
What is the SMILES notation for 5-[(3-butan-2-yl-1,4-diazepan-1-yl)methyl]-3-methyl-1,2-oxazole?
The canonical SMILES for 5-[(3-butan-2-yl-1,4-diazepan-1-yl)methyl]-3-methyl-1,2-oxazole is CCC(C)C1CN(Cc2cc(C)no2)CCCN1.
What is the InChIKey of 5-[(3-butan-2-yl-1,4-diazepan-1-yl)methyl]-3-methyl-1,2-oxazole?
The InChIKey is GYVMJGHJUYNJER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O/c1-4-11(2)14-10-17(7-5-6-15-14)9-13-8-12(3)16-18-13/h8,11,14-15H,4-7,9-10H2,1-3H3.
What are the key properties of 5-[(3-butan-2-yl-1,4-diazepan-1-yl)methyl]-3-methyl-1,2-oxazole?
5-[(3-butan-2-yl-1,4-diazepan-1-yl)methyl]-3-methyl-1,2-oxazole has a molecular weight of 251.37 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-butan-2-yl-1,4-diazepan-1-yl)methyl]-3-methyl-1,2-oxazole is sourced from PubChem (CID 64951129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).