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

C16H24N2O3 — CID 43112666

IUPACN-butan-2-yl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)propanamide
SMILESCCC(C)NC(=O)C(C)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H24N2O3/c1-4-11(2)17-16(19)12(3)18-13-6-7-14-15(10-13)21-9-5-8-20-14/h6-7,10-12,18H,4-5,8-9H2,1-3H3,(H,17,19)
InChIKeyWUJUJXGHJFJTKI-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.56
Rot. Bonds5

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

N-butan-2-yl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)propanamide (PubChem CID 43112666) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is N-butan-2-yl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)propanamide.

Molecular Properties

Compound NameN-butan-2-yl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)propanamide
PubChem CID43112666
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC NameN-butan-2-yl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)propanamide
SMILESCCC(C)NC(=O)C(C)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H24N2O3/c1-4-11(2)17-16(19)12(3)18-13-6-7-14-15(10-13)21-9-5-8-20-14/h6-7,10-12,18H,4-5,8-9H2,1-3H3,(H,17,19)
InChIKeyWUJUJXGHJFJTKI-UHFFFAOYSA-N
XLogP2.56
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
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-tert-butyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)propanamide
CID 45282112
2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-propylpropanamide
CID 43086701
N-butan-2-yl-2-(3,4-difluoroanilino)propanamide
CID 43116673
(2S)-2-(1,3-benzodioxol-5-ylamino)-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 51969580
(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-pyrrolidin-1-ylpropan-1-one
CID 7830463
N-butan-2-yl-2-[3-(dimethylamino)-4-methylanilino]propanamide
CID 115378263
4-N-butan-2-yl-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzene-1,4-dicarboxamide
CID 109044179
(2R)-N-[(2R)-butan-2-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoylamino)propanamide
CID 95164698
(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-N-[(4-methoxyphenyl)methyl]propanamide
CID 25354189
methyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanoate
CID 22592459
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-3-methylbutan-1-ol
CID 115137266
N-octan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 43129743

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)propanamide?
The IUPAC name of N-butan-2-yl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)propanamide (CID 43112666) is N-butan-2-yl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)propanamide.
What is the SMILES notation for N-butan-2-yl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)propanamide?
The canonical SMILES for N-butan-2-yl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)propanamide is CCC(C)NC(=O)C(C)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of N-butan-2-yl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)propanamide?
The InChIKey is WUJUJXGHJFJTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-4-11(2)17-16(19)12(3)18-13-6-7-14-15(10-13)21-9-5-8-20-14/h6-7,10-12,18H,4-5,8-9H2,1-3H3,(H,17,19).
What are the key properties of N-butan-2-yl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)propanamide?
N-butan-2-yl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)propanamide has a molecular weight of 292.38 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)propanamide is sourced from PubChem (CID 43112666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).