6-[2-[2,3-diaminopropyl(methyl)amino]ethyl]-3H-1,3-benzoxazol-2-one

C13H20N4O2 — CID 115120136

IUPAC6-[2-[2,3-diaminopropyl(methyl)amino]ethyl]-3H-1,3-benzoxazol-2-one
SMILESCN(CCc1ccc2[nH]c(=O)oc2c1)CC(N)CN
InChIInChI=1S/C13H20N4O2/c1-17(8-10(15)7-14)5-4-9-2-3-11-12(6-9)19-13(18)16-11/h2-3,6,10H,4-5,7-8,14-15H2,1H3,(H,16,18)
InChIKeyNXJOERMJBZSRIU-UHFFFAOYSA-N
MW264.33 g/mol
LogP-0.12
Rot. Bonds6

About 6-[2-[2,3-diaminopropyl(methyl)amino]ethyl]-3H-1,3-benzoxazol-2-one

6-[2-[2,3-diaminopropyl(methyl)amino]ethyl]-3H-1,3-benzoxazol-2-one (PubChem CID 115120136) has the molecular formula C13H20N4O2 and a molecular weight of 264.33 g/mol. Its IUPAC name is 6-[2-[2,3-diaminopropyl(methyl)amino]ethyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[2-[2,3-diaminopropyl(methyl)amino]ethyl]-3H-1,3-benzoxazol-2-one
PubChem CID115120136
Molecular FormulaC13H20N4O2
Molecular Weight264.33 g/mol
Exact Mass264.16
IUPAC Name6-[2-[2,3-diaminopropyl(methyl)amino]ethyl]-3H-1,3-benzoxazol-2-one
SMILESCN(CCc1ccc2[nH]c(=O)oc2c1)CC(N)CN
InChIInChI=1S/C13H20N4O2/c1-17(8-10(15)7-14)5-4-9-2-3-11-12(6-9)19-13(18)16-11/h2-3,6,10H,4-5,7-8,14-15H2,1H3,(H,16,18)
InChIKeyNXJOERMJBZSRIU-UHFFFAOYSA-N
XLogP-0.12
TPSA101.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 5-0.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

6-[2-[2-hydroxyethyl(methyl)amino]ethyl]-3H-1,3-benzoxazol-2-one
CID 115216444
2-[methyl-[2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethyl]amino]acetonitrile
CID 115131416
2-[methyl-[2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethyl]amino]acetaldehyde
CID 115223434
6-[[2-aminopropyl(methyl)amino]methyl]-3H-1,3-benzoxazol-2-one
CID 115196705
6-[2-[2-(ethylamino)ethyl-methylamino]ethyl]-3H-1,3-benzoxazol-2-one
CID 115206125
6-(3-aminobutyl)-3H-1,3-benzoxazol-2-one
CID 82492156
5-[2,3-diaminopropyl(methyl)amino]-3H-1,3-benzoxazol-2-one
CID 115119595
6-(5-aminopentyl)-3H-1,3-benzoxazol-2-one
CID 96672161
6-[2-[(3-amino-2-methylpropyl)amino]ethyl]-3H-1,3-benzoxazol-2-one
CID 115198782
6-(aminomethyl)-3H-1,3-benzoxazol-2-one;hydrochloride
CID 122164517
6-[2-(aminomethyl)-3-methylbutyl]-3H-1,3-benzoxazol-2-one
CID 116931128
4-[methyl-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]amino]butanenitrile
CID 115232069

Frequently Asked Questions

What is the IUPAC name of 6-[2-[2,3-diaminopropyl(methyl)amino]ethyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[2-[2,3-diaminopropyl(methyl)amino]ethyl]-3H-1,3-benzoxazol-2-one (CID 115120136) is 6-[2-[2,3-diaminopropyl(methyl)amino]ethyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[2-[2,3-diaminopropyl(methyl)amino]ethyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[2-[2,3-diaminopropyl(methyl)amino]ethyl]-3H-1,3-benzoxazol-2-one is CN(CCc1ccc2[nH]c(=O)oc2c1)CC(N)CN.
What is the InChIKey of 6-[2-[2,3-diaminopropyl(methyl)amino]ethyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is NXJOERMJBZSRIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2/c1-17(8-10(15)7-14)5-4-9-2-3-11-12(6-9)19-13(18)16-11/h2-3,6,10H,4-5,7-8,14-15H2,1H3,(H,16,18).
What are the key properties of 6-[2-[2,3-diaminopropyl(methyl)amino]ethyl]-3H-1,3-benzoxazol-2-one?
6-[2-[2,3-diaminopropyl(methyl)amino]ethyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 264.33 g/mol, XLogP of -0.12, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[2,3-diaminopropyl(methyl)amino]ethyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 115120136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).