2-N-(4-methylpiperazin-1-yl)-1,3-benzoxazole-2,4-diamine

C12H17N5O — CID 83004120

IUPAC2-N-(4-methylpiperazin-1-yl)-1,3-benzoxazole-2,4-diamine
SMILESCN1CCN(Nc2nc3c(N)cccc3o2)CC1
InChIInChI=1S/C12H17N5O/c1-16-5-7-17(8-6-16)15-12-14-11-9(13)3-2-4-10(11)18-12/h2-4H,5-8,13H2,1H3,(H,14,15)
InChIKeyNFVICYTWQUEOBP-UHFFFAOYSA-N
MW247.30 g/mol
LogP0.98
Rot. Bonds2

About 2-N-(4-methylpiperazin-1-yl)-1,3-benzoxazole-2,4-diamine

2-N-(4-methylpiperazin-1-yl)-1,3-benzoxazole-2,4-diamine (PubChem CID 83004120) has the molecular formula C12H17N5O and a molecular weight of 247.30 g/mol. Its IUPAC name is 2-N-(4-methylpiperazin-1-yl)-1,3-benzoxazole-2,4-diamine.

Molecular Properties

Compound Name2-N-(4-methylpiperazin-1-yl)-1,3-benzoxazole-2,4-diamine
PubChem CID83004120
Molecular FormulaC12H17N5O
Molecular Weight247.30 g/mol
Exact Mass247.14
IUPAC Name2-N-(4-methylpiperazin-1-yl)-1,3-benzoxazole-2,4-diamine
SMILESCN1CCN(Nc2nc3c(N)cccc3o2)CC1
InChIInChI=1S/C12H17N5O/c1-16-5-7-17(8-6-16)15-12-14-11-9(13)3-2-4-10(11)18-12/h2-4H,5-8,13H2,1H3,(H,14,15)
InChIKeyNFVICYTWQUEOBP-UHFFFAOYSA-N
XLogP0.98
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methylpiperazin-1-yl)-4-nitro-1,3-benzoxazol-2-amine
CID 83018232
2-N-[(1-methylpyrrolidin-3-yl)methyl]-1,3-benzoxazole-2,4-diamine
CID 79890335
2-N-[(1-methylpiperidin-3-yl)methyl]-1,3-benzoxazole-2,4-diamine
CID 79892559
2-N-[(1-methylpiperidin-2-yl)methyl]-1,3-benzoxazole-2,4-diamine
CID 79892704
2-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-1,3-benzoxazol-4-amine
CID 79996226
2-N-pentan-3-yl-1,3-benzoxazole-2,4-diamine
CID 79890155
2-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-1,3-benzoxazole-2,4-diamine
CID 79892931
2-piperidin-1-yl-1,3-benzoxazol-4-amine
CID 79890379
1-[(4-amino-1,3-benzoxazol-2-yl)methyl]-3-methylimidazolidin-2-one
CID 79995960
2-N-(3-methylcyclopentyl)-1,3-benzoxazole-2,4-diamine
CID 114543175
2-N-(2,6-dichlorophenyl)-1,3-benzoxazole-2,4-diamine
CID 79892518
2-[(4-amino-1,3-benzoxazol-2-yl)amino]ethanol
CID 79890543

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-methylpiperazin-1-yl)-1,3-benzoxazole-2,4-diamine?
The IUPAC name of 2-N-(4-methylpiperazin-1-yl)-1,3-benzoxazole-2,4-diamine (CID 83004120) is 2-N-(4-methylpiperazin-1-yl)-1,3-benzoxazole-2,4-diamine.
What is the SMILES notation for 2-N-(4-methylpiperazin-1-yl)-1,3-benzoxazole-2,4-diamine?
The canonical SMILES for 2-N-(4-methylpiperazin-1-yl)-1,3-benzoxazole-2,4-diamine is CN1CCN(Nc2nc3c(N)cccc3o2)CC1.
What is the InChIKey of 2-N-(4-methylpiperazin-1-yl)-1,3-benzoxazole-2,4-diamine?
The InChIKey is NFVICYTWQUEOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O/c1-16-5-7-17(8-6-16)15-12-14-11-9(13)3-2-4-10(11)18-12/h2-4H,5-8,13H2,1H3,(H,14,15).
What are the key properties of 2-N-(4-methylpiperazin-1-yl)-1,3-benzoxazole-2,4-diamine?
2-N-(4-methylpiperazin-1-yl)-1,3-benzoxazole-2,4-diamine has a molecular weight of 247.30 g/mol, XLogP of 0.98, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-methylpiperazin-1-yl)-1,3-benzoxazole-2,4-diamine is sourced from PubChem (CID 83004120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).