N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methyl-2-pyrrol-1-ylbutanamide

C18H22N2O3 — CID 121239225

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methyl-2-pyrrol-1-ylbutanamide
SMILESCC(C)C(C(=O)Nc1ccc2c(c1)OCCCO2)n1cccc1
InChIInChI=1S/C18H22N2O3/c1-13(2)17(20-8-3-4-9-20)18(21)19-14-6-7-15-16(12-14)23-11-5-10-22-15/h3-4,6-9,12-13,17H,5,10-11H2,1-2H3,(H,19,21)
InChIKeyJBHAQONGIIQNPQ-UHFFFAOYSA-N
MW314.39 g/mol
LogP3.49
Rot. Bonds4

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

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methyl-2-pyrrol-1-ylbutanamide (PubChem CID 121239225) has the molecular formula C18H22N2O3 and a molecular weight of 314.39 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methyl-2-pyrrol-1-ylbutanamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methyl-2-pyrrol-1-ylbutanamide
PubChem CID121239225
Molecular FormulaC18H22N2O3
Molecular Weight314.39 g/mol
Exact Mass314.16
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methyl-2-pyrrol-1-ylbutanamide
SMILESCC(C)C(C(=O)Nc1ccc2c(c1)OCCCO2)n1cccc1
InChIInChI=1S/C18H22N2O3/c1-13(2)17(20-8-3-4-9-20)18(21)19-14-6-7-15-16(12-14)23-11-5-10-22-15/h3-4,6-9,12-13,17H,5,10-11H2,1-2H3,(H,19,21)
InChIKeyJBHAQONGIIQNPQ-UHFFFAOYSA-N
XLogP3.49
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylbutanamide
CID 80541657
2-(azepan-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 51167641
(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylbutanamide
CID 35808455
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-hydroxyacetamide
CID 16769727
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-2-(4-oxoquinazolin-3-yl)butanamide
CID 7632540
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-pyrrol-1-ylbenzamide
CID 42151409
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-propan-2-ylthiourea
CID 8629267
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyrrol-1-ylacetamide
CID 110688633
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxopentanamide
CID 60638238
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 3119946
2-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-thiophen-2-ylacetamide
CID 115285855

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methyl-2-pyrrol-1-ylbutanamide?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methyl-2-pyrrol-1-ylbutanamide (CID 121239225) is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methyl-2-pyrrol-1-ylbutanamide.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methyl-2-pyrrol-1-ylbutanamide?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methyl-2-pyrrol-1-ylbutanamide is CC(C)C(C(=O)Nc1ccc2c(c1)OCCCO2)n1cccc1.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methyl-2-pyrrol-1-ylbutanamide?
The InChIKey is JBHAQONGIIQNPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-13(2)17(20-8-3-4-9-20)18(21)19-14-6-7-15-16(12-14)23-11-5-10-22-15/h3-4,6-9,12-13,17H,5,10-11H2,1-2H3,(H,19,21).
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methyl-2-pyrrol-1-ylbutanamide?
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methyl-2-pyrrol-1-ylbutanamide has a molecular weight of 314.39 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 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)-3-methyl-2-pyrrol-1-ylbutanamide is sourced from PubChem (CID 121239225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).