N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-hydroxybutanamide

C13H17NO4 — CID 79200438

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-hydroxybutanamide
SMILESO=C(CCCO)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C13H17NO4/c15-6-1-3-13(16)14-10-4-5-11-12(9-10)18-8-2-7-17-11/h4-5,9,15H,1-3,6-8H2,(H,14,16)
InChIKeyVDELPWDGJMYKAI-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.56
Rot. Bonds4

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

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-hydroxybutanamide (PubChem CID 79200438) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-hydroxybutanamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-hydroxybutanamide
PubChem CID79200438
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-hydroxybutanamide
SMILESO=C(CCCO)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C13H17NO4/c15-6-1-3-13(16)14-10-4-5-11-12(9-10)18-8-2-7-17-11/h4-5,9,15H,1-3,6-8H2,(H,14,16)
InChIKeyVDELPWDGJMYKAI-UHFFFAOYSA-N
XLogP1.56
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pentanamide
CID 30795800
N,N'-bis(2,3-dihydro-1,4-benzodioxin-6-yl)hexanediamide
CID 2930949
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-hydroxyacetamide
CID 16769727
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-pyrrol-1-ylhexanamide
CID 127254983
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxopentanamide
CID 60638238
3-cyano-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide
CID 115173480
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-oxobutanamide
CID 18072726
methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-3-oxopropanoate
CID 115174105
4-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-sulfanylidenebutanamide
CID 82122796
(3Z)-3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-hydroxyiminopropanamide
CID 43156032
2-cyclopentyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
CID 47097716
2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethoxy]acetic acid
CID 2809500

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-hydroxybutanamide?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-hydroxybutanamide (CID 79200438) is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-hydroxybutanamide.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-hydroxybutanamide?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-hydroxybutanamide is O=C(CCCO)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-hydroxybutanamide?
The InChIKey is VDELPWDGJMYKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c15-6-1-3-13(16)14-10-4-5-11-12(9-10)18-8-2-7-17-11/h4-5,9,15H,1-3,6-8H2,(H,14,16).
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-hydroxybutanamide?
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-hydroxybutanamide has a molecular weight of 251.28 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-hydroxybutanamide is sourced from PubChem (CID 79200438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).