N-tert-butyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)propanamide

C16H24N2O3 — CID 45282112

IUPACN-tert-butyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)propanamide
SMILESCC(Nc1ccc2c(c1)OCCCO2)C(=O)NC(C)(C)C
InChIInChI=1S/C16H24N2O3/c1-11(15(19)18-16(2,3)4)17-12-6-7-13-14(10-12)21-9-5-8-20-13/h6-7,10-11,17H,5,8-9H2,1-4H3,(H,18,19)
InChIKeyHAOHFTDWIOLIEY-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.56
Rot. Bonds3

About N-tert-butyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)propanamide

N-tert-butyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)propanamide (PubChem CID 45282112) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is N-tert-butyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)propanamide.

Molecular Properties

Compound NameN-tert-butyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)propanamide
PubChem CID45282112
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC NameN-tert-butyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)propanamide
SMILESCC(Nc1ccc2c(c1)OCCCO2)C(=O)NC(C)(C)C
InChIInChI=1S/C16H24N2O3/c1-11(15(19)18-16(2,3)4)17-12-6-7-13-14(10-12)21-9-5-8-20-13/h6-7,10-11,17H,5,8-9H2,1-4H3,(H,18,19)
InChIKeyHAOHFTDWIOLIEY-UHFFFAOYSA-N
XLogP2.56
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-butan-2-yl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)propanamide
CID 43112666
methyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanoate
CID 22592459
2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-propylpropanamide
CID 43086701
(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-pyrrolidin-1-ylpropan-1-one
CID 7830463
(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-N-[(4-methoxyphenyl)methyl]propanamide
CID 25354189
N-tert-butyl-2-(naphthalen-2-ylamino)propanamide
CID 43401178
N-tert-butyl-2-[3-(dimethylamino)-4-methylanilino]propanamide
CID 115378236
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-3-methylbutan-1-ol
CID 115137266
(2S)-2-(4-acetamidoanilino)-N-tert-butylpropanamide
CID 35994885
2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[2-(trifluoromethyl)phenyl]propanamide
CID 51242253
N-but-3-en-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 107906314
(2S)-2-anilino-N-tert-butylpropanamide
CID 28840351

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)propanamide?
The IUPAC name of N-tert-butyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)propanamide (CID 45282112) is N-tert-butyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)propanamide.
What is the SMILES notation for N-tert-butyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)propanamide?
The canonical SMILES for N-tert-butyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)propanamide is CC(Nc1ccc2c(c1)OCCCO2)C(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)propanamide?
The InChIKey is HAOHFTDWIOLIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-11(15(19)18-16(2,3)4)17-12-6-7-13-14(10-12)21-9-5-8-20-13/h6-7,10-11,17H,5,8-9H2,1-4H3,(H,18,19).
What are the key properties of N-tert-butyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)propanamide?
N-tert-butyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)propanamide has a molecular weight of 292.38 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)propanamide is sourced from PubChem (CID 45282112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).