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

C14H21N3O2 — CID 116949489

IUPAC6-[1,4-bis(methylamino)butyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCNCCCC(NC)c1ccc2c(c1)oc(=O)n2C
InChIInChI=1S/C14H21N3O2/c1-15-8-4-5-11(16-2)10-6-7-12-13(9-10)19-14(18)17(12)3/h6-7,9,11,15-16H,4-5,8H2,1-3H3
InChIKeyCSFYQMYUKKUPKN-UHFFFAOYSA-N
MW263.34 g/mol
LogP1.39
Rot. Bonds6

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

6-[1,4-bis(methylamino)butyl]-3-methyl-1,3-benzoxazol-2-one (PubChem CID 116949489) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 6-[1,4-bis(methylamino)butyl]-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[1,4-bis(methylamino)butyl]-3-methyl-1,3-benzoxazol-2-one
PubChem CID116949489
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name6-[1,4-bis(methylamino)butyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCNCCCC(NC)c1ccc2c(c1)oc(=O)n2C
InChIInChI=1S/C14H21N3O2/c1-15-8-4-5-11(16-2)10-6-7-12-13(9-10)19-14(18)17(12)3/h6-7,9,11,15-16H,4-5,8H2,1-3H3
InChIKeyCSFYQMYUKKUPKN-UHFFFAOYSA-N
XLogP1.39
TPSA59.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[3-amino-1-(methylamino)propyl]-3-methyl-1,3-benzoxazol-2-one
CID 116948451
3-methyl-6-[1-(methylamino)-2-sulfanylethyl]-1,3-benzoxazol-2-one
CID 116830693
3-methyl-6-[3-(methylamino)propylamino]-1,3-benzoxazol-2-one
CID 115197727
N,N'-dimethyl-1-(1-methylbenzimidazol-5-yl)butane-1,4-diamine
CID 116949485
6-[methoxy(methylamino)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 116961538
3-methyl-6-[2,2,2-trifluoro-1-(methylamino)ethyl]-1,3-benzoxazol-2-one
CID 62273831
6-(4-amino-1-hydroxybutyl)-3-methyl-1,3-benzoxazol-2-one
CID 82341274
1-[methylamino-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]cyclopropane-1-carbonitrile
CID 116958066
6-[2-(hydroxymethyl)-1-(methylamino)butyl]-3-methyl-1,3-benzoxazol-2-one
CID 116959922
6-[bromo(dimethylamino)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 116915103
6-[3,3-dimethyl-1-(methylamino)butyl]-3-propyl-1,3-benzoxazol-2-one
CID 62299894
1-(3,4-dichlorophenyl)-N,N'-dimethylbutane-1,4-diamine
CID 116949498

Frequently Asked Questions

What is the IUPAC name of 6-[1,4-bis(methylamino)butyl]-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-[1,4-bis(methylamino)butyl]-3-methyl-1,3-benzoxazol-2-one (CID 116949489) is 6-[1,4-bis(methylamino)butyl]-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[1,4-bis(methylamino)butyl]-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[1,4-bis(methylamino)butyl]-3-methyl-1,3-benzoxazol-2-one is CNCCCC(NC)c1ccc2c(c1)oc(=O)n2C.
What is the InChIKey of 6-[1,4-bis(methylamino)butyl]-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is CSFYQMYUKKUPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-15-8-4-5-11(16-2)10-6-7-12-13(9-10)19-14(18)17(12)3/h6-7,9,11,15-16H,4-5,8H2,1-3H3.
What are the key properties of 6-[1,4-bis(methylamino)butyl]-3-methyl-1,3-benzoxazol-2-one?
6-[1,4-bis(methylamino)butyl]-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 263.34 g/mol, XLogP of 1.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1,4-bis(methylamino)butyl]-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 116949489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).