N-[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide

C17H23N3O5 — CID 17486763

IUPACN-[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
SMILESCN(CC(=O)NC(C)(C)C)C(=O)CNC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H23N3O5/c1-17(2,3)19-14(21)9-20(4)15(22)8-18-16(23)11-5-6-12-13(7-11)25-10-24-12/h5-7H,8-10H2,1-4H3,(H,18,23)(H,19,21)
InChIKeyMILSCBJHAGLEAK-UHFFFAOYSA-N
MW349.39 g/mol
LogP0.52
Rot. Bonds5

About N-[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide

N-[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 17486763) has the molecular formula C17H23N3O5 and a molecular weight of 349.39 g/mol. Its IUPAC name is N-[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID17486763
Molecular FormulaC17H23N3O5
Molecular Weight349.39 g/mol
Exact Mass349.16
IUPAC NameN-[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
SMILESCN(CC(=O)NC(C)(C)C)C(=O)CNC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H23N3O5/c1-17(2,3)19-14(21)9-20(4)15(22)8-18-16(23)11-5-6-12-13(7-11)25-10-24-12/h5-7H,8-10H2,1-4H3,(H,18,23)(H,19,21)
InChIKeyMILSCBJHAGLEAK-UHFFFAOYSA-N
XLogP0.52
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]-methylamino]acetic acid
CID 120513618
N-[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 9493821
N-[2-[(2-chlorophenyl)methyl-methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 7535764
N-[2-[(3,4-difluorophenyl)methyl-methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 55557440
methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate;hydrochloride
CID 139769422
N-[2-[(5-bromothiophen-2-yl)methyl-methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 9119855
N-[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 18145771
N-[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 27827538
N-[2-(4-tert-butylanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 27258854
N-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 46651089
N-[2-[1,3-benzodioxole-5-carbonyl(methyl)amino]-2-methylpropyl]-1,3-benzodioxole-5-carboxamide
CID 166180875
[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 8574299

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (CID 17486763) is N-[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide is CN(CC(=O)NC(C)(C)C)C(=O)CNC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is MILSCBJHAGLEAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O5/c1-17(2,3)19-14(21)9-20(4)15(22)8-18-16(23)11-5-6-12-13(7-11)25-10-24-12/h5-7H,8-10H2,1-4H3,(H,18,23)(H,19,21).
What are the key properties of N-[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
N-[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 349.39 g/mol, XLogP of 0.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 17486763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).