N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-pyrrol-1-ylhexanamide

C19H24N2O3 — CID 127254983

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-pyrrol-1-ylhexanamide
SMILESO=C(CCCCCn1cccc1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C19H24N2O3/c22-19(7-2-1-3-10-21-11-4-5-12-21)20-16-8-9-17-18(15-16)24-14-6-13-23-17/h4-5,8-9,11-12,15H,1-3,6-7,10,13-14H2,(H,20,22)
InChIKeyRLNKFBZKNWTYIL-UHFFFAOYSA-N
MW328.41 g/mol
LogP3.85
Rot. Bonds7

About N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-pyrrol-1-ylhexanamide

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-pyrrol-1-ylhexanamide (PubChem CID 127254983) has the molecular formula C19H24N2O3 and a molecular weight of 328.41 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-pyrrol-1-ylhexanamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-pyrrol-1-ylhexanamide
PubChem CID127254983
Molecular FormulaC19H24N2O3
Molecular Weight328.41 g/mol
Exact Mass328.18
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-pyrrol-1-ylhexanamide
SMILESO=C(CCCCCn1cccc1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C19H24N2O3/c22-19(7-2-1-3-10-21-11-4-5-12-21)20-16-8-9-17-18(15-16)24-14-6-13-23-17/h4-5,8-9,11-12,15H,1-3,6-7,10,13-14H2,(H,20,22)
InChIKeyRLNKFBZKNWTYIL-UHFFFAOYSA-N
XLogP3.85
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-hydroxybutanamide
CID 79200438
N,N'-bis(2,3-dihydro-1,4-benzodioxin-6-yl)hexanediamide
CID 2930949
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pentanamide
CID 30795800
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-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-hydroxyacetamide
CID 16769727
N-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)decanamide
CID 100923504
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
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(1-methylpyrazol-4-yl)propanamide
CID 60527071
N-(1,3-benzodioxol-5-yl)nonanamide
CID 5213416
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylsulfanylacetamide
CID 26712232

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-pyrrol-1-ylhexanamide?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-pyrrol-1-ylhexanamide (CID 127254983) is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-pyrrol-1-ylhexanamide.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-pyrrol-1-ylhexanamide?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-pyrrol-1-ylhexanamide is O=C(CCCCCn1cccc1)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-pyrrol-1-ylhexanamide?
The InChIKey is RLNKFBZKNWTYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O3/c22-19(7-2-1-3-10-21-11-4-5-12-21)20-16-8-9-17-18(15-16)24-14-6-13-23-17/h4-5,8-9,11-12,15H,1-3,6-7,10,13-14H2,(H,20,22).
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-pyrrol-1-ylhexanamide?
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-pyrrol-1-ylhexanamide has a molecular weight of 328.41 g/mol, XLogP of 3.85, 7 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)-6-pyrrol-1-ylhexanamide is sourced from PubChem (CID 127254983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).