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

C13H23N3O — CID 64950331

IUPAC5-methyl-3-[(3-propyl-1,4-diazepan-1-yl)methyl]-1,2-oxazole
SMILESCCCC1CN(Cc2cc(C)on2)CCCN1
InChIInChI=1S/C13H23N3O/c1-3-5-12-9-16(7-4-6-14-12)10-13-8-11(2)17-15-13/h8,12,14H,3-7,9-10H2,1-2H3
InChIKeyVOLDGDNYEPWMSX-UHFFFAOYSA-N
MW237.35 g/mol
LogP1.95
Rot. Bonds4

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

5-methyl-3-[(3-propyl-1,4-diazepan-1-yl)methyl]-1,2-oxazole (PubChem CID 64950331) has the molecular formula C13H23N3O and a molecular weight of 237.35 g/mol. Its IUPAC name is 5-methyl-3-[(3-propyl-1,4-diazepan-1-yl)methyl]-1,2-oxazole.

Molecular Properties

Compound Name5-methyl-3-[(3-propyl-1,4-diazepan-1-yl)methyl]-1,2-oxazole
PubChem CID64950331
Molecular FormulaC13H23N3O
Molecular Weight237.35 g/mol
Exact Mass237.18
IUPAC Name5-methyl-3-[(3-propyl-1,4-diazepan-1-yl)methyl]-1,2-oxazole
SMILESCCCC1CN(Cc2cc(C)on2)CCCN1
InChIInChI=1S/C13H23N3O/c1-3-5-12-9-16(7-4-6-14-12)10-13-8-11(2)17-15-13/h8,12,14H,3-7,9-10H2,1-2H3
InChIKeyVOLDGDNYEPWMSX-UHFFFAOYSA-N
XLogP1.95
TPSA41.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[(3-propyl-1,4-diazepan-1-yl)methyl]-1,2-oxazole?
The IUPAC name of 5-methyl-3-[(3-propyl-1,4-diazepan-1-yl)methyl]-1,2-oxazole (CID 64950331) is 5-methyl-3-[(3-propyl-1,4-diazepan-1-yl)methyl]-1,2-oxazole.
What is the SMILES notation for 5-methyl-3-[(3-propyl-1,4-diazepan-1-yl)methyl]-1,2-oxazole?
The canonical SMILES for 5-methyl-3-[(3-propyl-1,4-diazepan-1-yl)methyl]-1,2-oxazole is CCCC1CN(Cc2cc(C)on2)CCCN1.
What is the InChIKey of 5-methyl-3-[(3-propyl-1,4-diazepan-1-yl)methyl]-1,2-oxazole?
The InChIKey is VOLDGDNYEPWMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O/c1-3-5-12-9-16(7-4-6-14-12)10-13-8-11(2)17-15-13/h8,12,14H,3-7,9-10H2,1-2H3.
What are the key properties of 5-methyl-3-[(3-propyl-1,4-diazepan-1-yl)methyl]-1,2-oxazole?
5-methyl-3-[(3-propyl-1,4-diazepan-1-yl)methyl]-1,2-oxazole has a molecular weight of 237.35 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[(3-propyl-1,4-diazepan-1-yl)methyl]-1,2-oxazole is sourced from PubChem (CID 64950331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).