2-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-benzoxazol-5-amine

C18H20N4O — CID 67332589

IUPAC2-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-benzoxazol-5-amine
SMILESCN1CCN(c2ccc(-c3nc4cc(N)ccc4o3)cc2)CC1
InChIInChI=1S/C18H20N4O/c1-21-8-10-22(11-9-21)15-5-2-13(3-6-15)18-20-16-12-14(19)4-7-17(16)23-18/h2-7,12H,8-11,19H2,1H3
InChIKeyJCMYNEVOPFTLIN-UHFFFAOYSA-N
MW308.39 g/mol
LogP2.83
Rot. Bonds2

About 2-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-benzoxazol-5-amine

2-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-benzoxazol-5-amine (PubChem CID 67332589) has the molecular formula C18H20N4O and a molecular weight of 308.39 g/mol. Its IUPAC name is 2-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-benzoxazol-5-amine.

Molecular Properties

Compound Name2-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-benzoxazol-5-amine
PubChem CID67332589
Molecular FormulaC18H20N4O
Molecular Weight308.39 g/mol
Exact Mass308.16
IUPAC Name2-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-benzoxazol-5-amine
SMILESCN1CCN(c2ccc(-c3nc4cc(N)ccc4o3)cc2)CC1
InChIInChI=1S/C18H20N4O/c1-21-8-10-22(11-9-21)15-5-2-13(3-6-15)18-20-16-12-14(19)4-7-17(16)23-18/h2-7,12H,8-11,19H2,1H3
InChIKeyJCMYNEVOPFTLIN-UHFFFAOYSA-N
XLogP2.83
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-benzoxazol-5-amine?
The IUPAC name of 2-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-benzoxazol-5-amine (CID 67332589) is 2-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-benzoxazol-5-amine.
What is the SMILES notation for 2-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-benzoxazol-5-amine?
The canonical SMILES for 2-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-benzoxazol-5-amine is CN1CCN(c2ccc(-c3nc4cc(N)ccc4o3)cc2)CC1.
What is the InChIKey of 2-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-benzoxazol-5-amine?
The InChIKey is JCMYNEVOPFTLIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O/c1-21-8-10-22(11-9-21)15-5-2-13(3-6-15)18-20-16-12-14(19)4-7-17(16)23-18/h2-7,12H,8-11,19H2,1H3.
What are the key properties of 2-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-benzoxazol-5-amine?
2-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-benzoxazol-5-amine has a molecular weight of 308.39 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-benzoxazol-5-amine is sourced from PubChem (CID 67332589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).