6-[[methyl-[4-(methylamino)butyl]amino]methyl]-3H-1,3-benzoxazol-2-one

C14H21N3O2 — CID 115202062

IUPAC6-[[methyl-[4-(methylamino)butyl]amino]methyl]-3H-1,3-benzoxazol-2-one
SMILESCNCCCCN(C)Cc1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C14H21N3O2/c1-15-7-3-4-8-17(2)10-11-5-6-12-13(9-11)19-14(18)16-12/h5-6,9,15H,3-4,7-8,10H2,1-2H3,(H,16,18)
InChIKeyRCSDBGQOYUJRFS-UHFFFAOYSA-N
MW263.34 g/mol
LogP1.55
Rot. Bonds7

About 6-[[methyl-[4-(methylamino)butyl]amino]methyl]-3H-1,3-benzoxazol-2-one

6-[[methyl-[4-(methylamino)butyl]amino]methyl]-3H-1,3-benzoxazol-2-one (PubChem CID 115202062) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 6-[[methyl-[4-(methylamino)butyl]amino]methyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[[methyl-[4-(methylamino)butyl]amino]methyl]-3H-1,3-benzoxazol-2-one
PubChem CID115202062
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name6-[[methyl-[4-(methylamino)butyl]amino]methyl]-3H-1,3-benzoxazol-2-one
SMILESCNCCCCN(C)Cc1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C14H21N3O2/c1-15-7-3-4-8-17(2)10-11-5-6-12-13(9-11)19-14(18)16-12/h5-6,9,15H,3-4,7-8,10H2,1-2H3,(H,16,18)
InChIKeyRCSDBGQOYUJRFS-UHFFFAOYSA-N
XLogP1.55
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[[methyl(3-oxobutyl)amino]methyl]-3H-1,3-benzoxazol-2-one
CID 115235843
2-[methyl-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]amino]acetamide
CID 115260032
1,3-dimethyl-1-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]urea
CID 115169282
6-[[2-aminopropyl(methyl)amino]methyl]-3H-1,3-benzoxazol-2-one
CID 115196705
6-[[2,3-dihydroxypropyl(methyl)amino]methyl]-3H-1,3-benzoxazol-2-one
CID 115122241
2-[methyl-[2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethyl]amino]acetonitrile
CID 115131416
N'-[(4-fluorophenyl)methyl]-N,N'-dimethylbutane-1,4-diamine
CID 61413181
6-[2-[2-(ethylamino)ethyl-methylamino]ethyl]-3H-1,3-benzoxazol-2-one
CID 115206125
6-[2-[2-hydroxyethyl(methyl)amino]ethyl]-3H-1,3-benzoxazol-2-one
CID 115216444
6-[[methyl(pyrrolidin-2-ylmethyl)amino]methyl]-3H-1,3-benzoxazol-2-one
CID 115208343
N'-(1,3-benzodioxol-5-ylmethyl)-N,N'-dimethylbutane-1,4-diamine
CID 115202020
N'-[(4-bromophenyl)methyl]-N,N'-dimethylpentane-1,5-diamine
CID 55069287

Frequently Asked Questions

What is the IUPAC name of 6-[[methyl-[4-(methylamino)butyl]amino]methyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[[methyl-[4-(methylamino)butyl]amino]methyl]-3H-1,3-benzoxazol-2-one (CID 115202062) is 6-[[methyl-[4-(methylamino)butyl]amino]methyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[[methyl-[4-(methylamino)butyl]amino]methyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[[methyl-[4-(methylamino)butyl]amino]methyl]-3H-1,3-benzoxazol-2-one is CNCCCCN(C)Cc1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of 6-[[methyl-[4-(methylamino)butyl]amino]methyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is RCSDBGQOYUJRFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-15-7-3-4-8-17(2)10-11-5-6-12-13(9-11)19-14(18)16-12/h5-6,9,15H,3-4,7-8,10H2,1-2H3,(H,16,18).
What are the key properties of 6-[[methyl-[4-(methylamino)butyl]amino]methyl]-3H-1,3-benzoxazol-2-one?
6-[[methyl-[4-(methylamino)butyl]amino]methyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 263.34 g/mol, XLogP of 1.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[methyl-[4-(methylamino)butyl]amino]methyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 115202062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).