5-[2-(aminomethyl)-3-methylbutanoyl]-3-methyl-1,3-benzoxazol-2-one

C14H18N2O3 — CID 116923446

IUPAC5-[2-(aminomethyl)-3-methylbutanoyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCC(C)C(CN)C(=O)c1ccc2oc(=O)n(C)c2c1
InChIInChI=1S/C14H18N2O3/c1-8(2)10(7-15)13(17)9-4-5-12-11(6-9)16(3)14(18)19-12/h4-6,8,10H,7,15H2,1-3H3
InChIKeyKJSGKPIPCPXWLB-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.55
Rot. Bonds4

About 5-[2-(aminomethyl)-3-methylbutanoyl]-3-methyl-1,3-benzoxazol-2-one

5-[2-(aminomethyl)-3-methylbutanoyl]-3-methyl-1,3-benzoxazol-2-one (PubChem CID 116923446) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 5-[2-(aminomethyl)-3-methylbutanoyl]-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[2-(aminomethyl)-3-methylbutanoyl]-3-methyl-1,3-benzoxazol-2-one
PubChem CID116923446
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name5-[2-(aminomethyl)-3-methylbutanoyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCC(C)C(CN)C(=O)c1ccc2oc(=O)n(C)c2c1
InChIInChI=1S/C14H18N2O3/c1-8(2)10(7-15)13(17)9-4-5-12-11(6-9)16(3)14(18)19-12/h4-6,8,10H,7,15H2,1-3H3
InChIKeyKJSGKPIPCPXWLB-UHFFFAOYSA-N
XLogP1.55
TPSA78.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-2-oxo-1,3-benzoxazole-5-carboxamide
CID 82491054
2-(aminomethyl)-3-methyl-1-(1-methylbenzimidazol-5-yl)butan-1-one
CID 116923440
N-tert-butyl-3-methyl-2-oxo-1,3-benzoxazole-5-carboxamide
CID 110683308
N',3-dimethyl-2-oxo-1,3-benzoxazole-5-carbohydrazide
CID 116846930
5-(3-chloropropanoyl)-3-methyl-1,3-benzoxazol-2-one
CID 116917882
3-methyl-5-[2-(methylamino)acetyl]-1,3-benzoxazol-2-one
CID 82493952
2-amino-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3-oxopropanoic acid
CID 116920547
2-(aminomethyl)-1-(3,4-difluorophenyl)-3-methylbutan-1-one
CID 116573820
5-[1-aminopropan-2-yl(methyl)amino]-3-methyl-1,3-benzoxazol-2-one
CID 117039935
3-methyl-5-[3-(methylamino)propanoyl]-1,3-benzoxazol-2-one
CID 82496255
N-benzyl-3-methyl-2-oxo-1,3-benzoxazole-5-carboxamide
CID 110683274
5-[2-(2-chloro-5-methoxyphenyl)propanoyl]-3-methyl-1,3-benzoxazol-2-one
CID 66697127

Frequently Asked Questions

What is the IUPAC name of 5-[2-(aminomethyl)-3-methylbutanoyl]-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 5-[2-(aminomethyl)-3-methylbutanoyl]-3-methyl-1,3-benzoxazol-2-one (CID 116923446) is 5-[2-(aminomethyl)-3-methylbutanoyl]-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[2-(aminomethyl)-3-methylbutanoyl]-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[2-(aminomethyl)-3-methylbutanoyl]-3-methyl-1,3-benzoxazol-2-one is CC(C)C(CN)C(=O)c1ccc2oc(=O)n(C)c2c1.
What is the InChIKey of 5-[2-(aminomethyl)-3-methylbutanoyl]-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is KJSGKPIPCPXWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-8(2)10(7-15)13(17)9-4-5-12-11(6-9)16(3)14(18)19-12/h4-6,8,10H,7,15H2,1-3H3.
What are the key properties of 5-[2-(aminomethyl)-3-methylbutanoyl]-3-methyl-1,3-benzoxazol-2-one?
5-[2-(aminomethyl)-3-methylbutanoyl]-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 262.31 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(aminomethyl)-3-methylbutanoyl]-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 116923446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).