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

C12H18N4O2 — CID 115119749

IUPAC6-[(2,3-diaminopropylamino)methyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(CNCC(N)CN)ccc21
InChIInChI=1S/C12H18N4O2/c1-16-10-3-2-8(4-11(10)18-12(16)17)6-15-7-9(14)5-13/h2-4,9,15H,5-7,13-14H2,1H3
InChIKeyXMTLJLOZFVNDGA-UHFFFAOYSA-N
MW250.30 g/mol
LogP-0.49
Rot. Bonds5

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

6-[(2,3-diaminopropylamino)methyl]-3-methyl-1,3-benzoxazol-2-one (PubChem CID 115119749) has the molecular formula C12H18N4O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is 6-[(2,3-diaminopropylamino)methyl]-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[(2,3-diaminopropylamino)methyl]-3-methyl-1,3-benzoxazol-2-one
PubChem CID115119749
Molecular FormulaC12H18N4O2
Molecular Weight250.30 g/mol
Exact Mass250.14
IUPAC Name6-[(2,3-diaminopropylamino)methyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(CNCC(N)CN)ccc21
InChIInChI=1S/C12H18N4O2/c1-16-10-3-2-8(4-11(10)18-12(16)17)6-15-7-9(14)5-13/h2-4,9,15H,5-7,13-14H2,1H3
InChIKeyXMTLJLOZFVNDGA-UHFFFAOYSA-N
XLogP-0.49
TPSA99.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 5-0.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

6-(2,3-diaminopropylamino)-3-methyl-1,3-benzoxazol-2-one
CID 115119444
6-[2-[(2-amino-3-hydroxypropyl)amino]ethyl]-3-methyl-1,3-benzoxazol-2-one
CID 115120866
2-amino-3-hydroxy-N-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]propanamide
CID 115179895
4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methylamino]butanenitrile
CID 115231741
5-[(2-aminoethylamino)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 115195345
3-methyl-6-[(3-oxobutylamino)methyl]-1,3-benzoxazol-2-one
CID 115235713
N-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]-2-oxopropanamide
CID 115175681
2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methylamino]-2-oxoacetic acid
CID 115141348
6-[2-(aminomethyl)-3-methylbutyl]-3-methyl-1,3-benzoxazol-2-one
CID 116931129
3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methylamino]-3-oxopropanoic acid
CID 115163423
3-chloro-N-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]propanamide
CID 115162532
3,3-dimethyl-N-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]butanamide
CID 110786656

Frequently Asked Questions

What is the IUPAC name of 6-[(2,3-diaminopropylamino)methyl]-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-[(2,3-diaminopropylamino)methyl]-3-methyl-1,3-benzoxazol-2-one (CID 115119749) is 6-[(2,3-diaminopropylamino)methyl]-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[(2,3-diaminopropylamino)methyl]-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[(2,3-diaminopropylamino)methyl]-3-methyl-1,3-benzoxazol-2-one is Cn1c(=O)oc2cc(CNCC(N)CN)ccc21.
What is the InChIKey of 6-[(2,3-diaminopropylamino)methyl]-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is XMTLJLOZFVNDGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2/c1-16-10-3-2-8(4-11(10)18-12(16)17)6-15-7-9(14)5-13/h2-4,9,15H,5-7,13-14H2,1H3.
What are the key properties of 6-[(2,3-diaminopropylamino)methyl]-3-methyl-1,3-benzoxazol-2-one?
6-[(2,3-diaminopropylamino)methyl]-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 250.30 g/mol, XLogP of -0.49, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,3-diaminopropylamino)methyl]-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 115119749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).