5-[2,3-diaminopropyl(methyl)amino]-3H-1,3-benzoxazol-2-one

C11H16N4O2 — CID 115119595

IUPAC5-[2,3-diaminopropyl(methyl)amino]-3H-1,3-benzoxazol-2-one
SMILESCN(CC(N)CN)c1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C11H16N4O2/c1-15(6-7(13)5-12)8-2-3-10-9(4-8)14-11(16)17-10/h2-4,7H,5-6,12-13H2,1H3,(H,14,16)
InChIKeyUCZJUFRIFKMCKR-UHFFFAOYSA-N
MW236.27 g/mol
LogP-0.16
Rot. Bonds4

About 5-[2,3-diaminopropyl(methyl)amino]-3H-1,3-benzoxazol-2-one

5-[2,3-diaminopropyl(methyl)amino]-3H-1,3-benzoxazol-2-one (PubChem CID 115119595) has the molecular formula C11H16N4O2 and a molecular weight of 236.27 g/mol. Its IUPAC name is 5-[2,3-diaminopropyl(methyl)amino]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[2,3-diaminopropyl(methyl)amino]-3H-1,3-benzoxazol-2-one
PubChem CID115119595
Molecular FormulaC11H16N4O2
Molecular Weight236.27 g/mol
Exact Mass236.13
IUPAC Name5-[2,3-diaminopropyl(methyl)amino]-3H-1,3-benzoxazol-2-one
SMILESCN(CC(N)CN)c1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C11H16N4O2/c1-15(6-7(13)5-12)8-2-3-10-9(4-8)14-11(16)17-10/h2-4,7H,5-6,12-13H2,1H3,(H,14,16)
InChIKeyUCZJUFRIFKMCKR-UHFFFAOYSA-N
XLogP-0.16
TPSA101.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 5-0.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-[2-aminopropyl(methyl)amino]-3H-1,3-benzoxazol-2-one
CID 115196445
5-[2-chloroethyl(methyl)amino]-3H-1,3-benzoxazol-2-one
CID 115214763
ethyl 2-[methyl-(2-oxo-3H-1,3-benzoxazol-5-yl)amino]acetate
CID 115257335
2-amino-3-[methyl-(2-oxo-3H-1,3-benzoxazol-6-yl)amino]propanoic acid
CID 115240611
5-(1-aminopropan-2-ylamino)-3H-1,3-benzoxazol-2-one
CID 103388877
methyl 2-[methyl-(2-oxo-3H-1,3-benzoxazol-5-yl)amino]acetate
CID 115232824
6-[2-[2,3-diaminopropyl(methyl)amino]ethyl]-3H-1,3-benzoxazol-2-one
CID 115120136
5-[(3-amino-1,2-oxazol-5-yl)methyl-methylamino]-3H-1,3-benzoxazol-2-one
CID 117038920
methyl-(2-oxo-3H-1,3-benzoxazol-5-yl)cyanamide
CID 117043254
6-[2,3-dihydroxypropyl(methyl)amino]-3H-1,3-benzoxazol-2-one
CID 115122051
N-methyl-3-oxo-N-(2-oxo-3H-1,3-benzoxazol-5-yl)butanamide
CID 115176328
5-[amino(dimethylamino)methyl]-3H-1,3-benzoxazol-2-one
CID 116909138

Frequently Asked Questions

What is the IUPAC name of 5-[2,3-diaminopropyl(methyl)amino]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[2,3-diaminopropyl(methyl)amino]-3H-1,3-benzoxazol-2-one (CID 115119595) is 5-[2,3-diaminopropyl(methyl)amino]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[2,3-diaminopropyl(methyl)amino]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[2,3-diaminopropyl(methyl)amino]-3H-1,3-benzoxazol-2-one is CN(CC(N)CN)c1ccc2oc(=O)[nH]c2c1.
What is the InChIKey of 5-[2,3-diaminopropyl(methyl)amino]-3H-1,3-benzoxazol-2-one?
The InChIKey is UCZJUFRIFKMCKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O2/c1-15(6-7(13)5-12)8-2-3-10-9(4-8)14-11(16)17-10/h2-4,7H,5-6,12-13H2,1H3,(H,14,16).
What are the key properties of 5-[2,3-diaminopropyl(methyl)amino]-3H-1,3-benzoxazol-2-one?
5-[2,3-diaminopropyl(methyl)amino]-3H-1,3-benzoxazol-2-one has a molecular weight of 236.27 g/mol, XLogP of -0.16, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,3-diaminopropyl(methyl)amino]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 115119595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).