6-(2,3-diaminopropylamino)-3-methyl-1,3-benzoxazol-2-one

C11H16N4O2 — CID 115119444

IUPAC6-(2,3-diaminopropylamino)-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(NCC(N)CN)ccc21
InChIInChI=1S/C11H16N4O2/c1-15-9-3-2-8(14-6-7(13)5-12)4-10(9)17-11(15)16/h2-4,7,14H,5-6,12-13H2,1H3
InChIKeyGVECAZAZXUIJDD-UHFFFAOYSA-N
MW236.28 g/mol
LogP-0.17
Rot. Bonds4

About 6-(2,3-diaminopropylamino)-3-methyl-1,3-benzoxazol-2-one

6-(2,3-diaminopropylamino)-3-methyl-1,3-benzoxazol-2-one (PubChem CID 115119444) has the molecular formula C11H16N4O2 and a molecular weight of 236.28 g/mol. Its IUPAC name is 6-(2,3-diaminopropylamino)-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-(2,3-diaminopropylamino)-3-methyl-1,3-benzoxazol-2-one
PubChem CID115119444
Molecular FormulaC11H16N4O2
Molecular Weight236.28 g/mol
Exact Mass236.13
IUPAC Name6-(2,3-diaminopropylamino)-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(NCC(N)CN)ccc21
InChIInChI=1S/C11H16N4O2/c1-15-9-3-2-8(14-6-7(13)5-12)4-10(9)17-11(15)16/h2-4,7,14H,5-6,12-13H2,1H3
InChIKeyGVECAZAZXUIJDD-UHFFFAOYSA-N
XLogP-0.17
TPSA99.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.28
LogP ≤ 5-0.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

6-[(4-amino-2-methylbutyl)amino]-3-methyl-1,3-benzoxazol-2-one
CID 115202361
6-[(2,3-diaminopropylamino)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 115119749
6-[(1-amino-3-methylbutan-2-yl)amino]-3-methyl-1,3-benzoxazol-2-one
CID 115137950
2-[[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]methyl]butanenitrile
CID 115253561
4-amino-3-methyl-N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butanamide
CID 115156250
3-methyl-6-[3-(methylamino)propylamino]-1,3-benzoxazol-2-one
CID 115197727
3-methyl-6-(3-sulfanylpropylamino)-1,3-benzoxazol-2-one
CID 115224646
4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]butanenitrile
CID 115231484
2-amino-N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)pentanamide
CID 119312613
6-[[1-(hydroxymethyl)cyclopropyl]methylamino]-3-methyl-1,3-benzoxazol-2-one
CID 115243274
5-(methoxymethylamino)-3-methyl-1,3-benzoxazol-2-one
CID 115258275
6-[(4-methoxyphenyl)methylamino]-3-methyl-1,3-benzoxazol-2-one
CID 22433803

Frequently Asked Questions

What is the IUPAC name of 6-(2,3-diaminopropylamino)-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-(2,3-diaminopropylamino)-3-methyl-1,3-benzoxazol-2-one (CID 115119444) is 6-(2,3-diaminopropylamino)-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-(2,3-diaminopropylamino)-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-(2,3-diaminopropylamino)-3-methyl-1,3-benzoxazol-2-one is Cn1c(=O)oc2cc(NCC(N)CN)ccc21.
What is the InChIKey of 6-(2,3-diaminopropylamino)-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is GVECAZAZXUIJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O2/c1-15-9-3-2-8(14-6-7(13)5-12)4-10(9)17-11(15)16/h2-4,7,14H,5-6,12-13H2,1H3.
What are the key properties of 6-(2,3-diaminopropylamino)-3-methyl-1,3-benzoxazol-2-one?
6-(2,3-diaminopropylamino)-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 236.28 g/mol, XLogP of -0.17, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-diaminopropylamino)-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 115119444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).