5-[2-[(4-amino-2-methylbutan-2-yl)amino]ethyl]-3H-1,3-benzoxazol-2-one

C14H21N3O2 — CID 115134962

IUPAC5-[2-[(4-amino-2-methylbutan-2-yl)amino]ethyl]-3H-1,3-benzoxazol-2-one
SMILESCC(C)(CCN)NCCc1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C14H21N3O2/c1-14(2,6-7-15)16-8-5-10-3-4-12-11(9-10)17-13(18)19-12/h3-4,9,16H,5-8,15H2,1-2H3,(H,17,18)
InChIKeyHMCRACPJFQKQDP-UHFFFAOYSA-N
MW263.34 g/mol
LogP1.38
Rot. Bonds6

About 5-[2-[(4-amino-2-methylbutan-2-yl)amino]ethyl]-3H-1,3-benzoxazol-2-one

5-[2-[(4-amino-2-methylbutan-2-yl)amino]ethyl]-3H-1,3-benzoxazol-2-one (PubChem CID 115134962) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 5-[2-[(4-amino-2-methylbutan-2-yl)amino]ethyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[2-[(4-amino-2-methylbutan-2-yl)amino]ethyl]-3H-1,3-benzoxazol-2-one
PubChem CID115134962
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name5-[2-[(4-amino-2-methylbutan-2-yl)amino]ethyl]-3H-1,3-benzoxazol-2-one
SMILESCC(C)(CCN)NCCc1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C14H21N3O2/c1-14(2,6-7-15)16-8-5-10-3-4-12-11(9-10)17-13(18)19-12/h3-4,9,16H,5-8,15H2,1-2H3,(H,17,18)
InChIKeyHMCRACPJFQKQDP-UHFFFAOYSA-N
XLogP1.38
TPSA84.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 5-[2-[(4-amino-2-methylbutan-2-yl)amino]ethyl]-3H-1,3-benzoxazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(4-amino-2-methylbutan-2-yl)amino]-3H-1,3-benzoxazol-2-one
CID 115134489
5-[2-(bromomethylamino)ethyl]-3H-1,3-benzoxazol-2-one
CID 115262276
5-[(2-aminoethylamino)methyl]-3H-1,3-benzoxazol-2-one
CID 115195344
4-amino-N-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]butanamide
CID 115155445
5-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-3H-1,3-benzoxazol-2-one
CID 115133414
2-methyl-2-[2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethylamino]propanoic acid
CID 115128107
N-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]propane-1-sulfonamide
CID 110665364
6-(3-aminobutyl)-3H-1,3-benzoxazol-2-one
CID 82492156
6-[2-(2-aminoethylamino)ethyl]-3H-1,3-benzoxazol-2-one
CID 115195471
5-[(1-amino-2-methylpropan-2-yl)amino]-3H-1,3-benzoxazol-2-one
CID 115131689
5-(hydrazinylmethyl)-3H-1,3-benzoxazol-2-one
CID 116932358
3-methyl-3-N-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]butane-1,3-diamine
CID 115134955

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(4-amino-2-methylbutan-2-yl)amino]ethyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[2-[(4-amino-2-methylbutan-2-yl)amino]ethyl]-3H-1,3-benzoxazol-2-one (CID 115134962) is 5-[2-[(4-amino-2-methylbutan-2-yl)amino]ethyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[2-[(4-amino-2-methylbutan-2-yl)amino]ethyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[2-[(4-amino-2-methylbutan-2-yl)amino]ethyl]-3H-1,3-benzoxazol-2-one is CC(C)(CCN)NCCc1ccc2oc(=O)[nH]c2c1.
What is the InChIKey of 5-[2-[(4-amino-2-methylbutan-2-yl)amino]ethyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is HMCRACPJFQKQDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-14(2,6-7-15)16-8-5-10-3-4-12-11(9-10)17-13(18)19-12/h3-4,9,16H,5-8,15H2,1-2H3,(H,17,18).
What are the key properties of 5-[2-[(4-amino-2-methylbutan-2-yl)amino]ethyl]-3H-1,3-benzoxazol-2-one?
5-[2-[(4-amino-2-methylbutan-2-yl)amino]ethyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 263.34 g/mol, XLogP of 1.38, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(4-amino-2-methylbutan-2-yl)amino]ethyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 115134962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).