4-(4-butan-2-ylpiperazin-1-yl)-2,1,3-benzoxadiazol-7-amine

C14H21N5O — CID 62774227

IUPAC4-(4-butan-2-ylpiperazin-1-yl)-2,1,3-benzoxadiazol-7-amine
SMILESCCC(C)N1CCN(c2ccc(N)c3nonc23)CC1
InChIInChI=1S/C14H21N5O/c1-3-10(2)18-6-8-19(9-7-18)12-5-4-11(15)13-14(12)17-20-16-13/h4-5,10H,3,6-9,15H2,1-2H3
InChIKeyNHNSXKLPJUNJEL-UHFFFAOYSA-N
MW275.36 g/mol
LogP1.73
Rot. Bonds3

About 4-(4-butan-2-ylpiperazin-1-yl)-2,1,3-benzoxadiazol-7-amine

4-(4-butan-2-ylpiperazin-1-yl)-2,1,3-benzoxadiazol-7-amine (PubChem CID 62774227) has the molecular formula C14H21N5O and a molecular weight of 275.36 g/mol. Its IUPAC name is 4-(4-butan-2-ylpiperazin-1-yl)-2,1,3-benzoxadiazol-7-amine.

Molecular Properties

Compound Name4-(4-butan-2-ylpiperazin-1-yl)-2,1,3-benzoxadiazol-7-amine
PubChem CID62774227
Molecular FormulaC14H21N5O
Molecular Weight275.36 g/mol
Exact Mass275.17
IUPAC Name4-(4-butan-2-ylpiperazin-1-yl)-2,1,3-benzoxadiazol-7-amine
SMILESCCC(C)N1CCN(c2ccc(N)c3nonc23)CC1
InChIInChI=1S/C14H21N5O/c1-3-10(2)18-6-8-19(9-7-18)12-5-4-11(15)13-14(12)17-20-16-13/h4-5,10H,3,6-9,15H2,1-2H3
InChIKeyNHNSXKLPJUNJEL-UHFFFAOYSA-N
XLogP1.73
TPSA71.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.36
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-butan-2-ylpiperazin-1-yl)-2,1,3-benzoxadiazol-7-amine?
The IUPAC name of 4-(4-butan-2-ylpiperazin-1-yl)-2,1,3-benzoxadiazol-7-amine (CID 62774227) is 4-(4-butan-2-ylpiperazin-1-yl)-2,1,3-benzoxadiazol-7-amine.
What is the SMILES notation for 4-(4-butan-2-ylpiperazin-1-yl)-2,1,3-benzoxadiazol-7-amine?
The canonical SMILES for 4-(4-butan-2-ylpiperazin-1-yl)-2,1,3-benzoxadiazol-7-amine is CCC(C)N1CCN(c2ccc(N)c3nonc23)CC1.
What is the InChIKey of 4-(4-butan-2-ylpiperazin-1-yl)-2,1,3-benzoxadiazol-7-amine?
The InChIKey is NHNSXKLPJUNJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O/c1-3-10(2)18-6-8-19(9-7-18)12-5-4-11(15)13-14(12)17-20-16-13/h4-5,10H,3,6-9,15H2,1-2H3.
What are the key properties of 4-(4-butan-2-ylpiperazin-1-yl)-2,1,3-benzoxadiazol-7-amine?
4-(4-butan-2-ylpiperazin-1-yl)-2,1,3-benzoxadiazol-7-amine has a molecular weight of 275.36 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-butan-2-ylpiperazin-1-yl)-2,1,3-benzoxadiazol-7-amine is sourced from PubChem (CID 62774227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).