5-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)pentanamide

C15H22N2O3 — CID 106234592

IUPAC5-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)pentanamide
SMILESNC(=O)CCCCNCc1cccc2c1OCCCO2
InChIInChI=1S/C15H22N2O3/c16-14(18)7-1-2-8-17-11-12-5-3-6-13-15(12)20-10-4-9-19-13/h3,5-6,17H,1-2,4,7-11H2,(H2,16,18)
InChIKeyUZBDTTQWGNAPHI-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.59
Rot. Bonds7

About 5-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)pentanamide

5-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)pentanamide (PubChem CID 106234592) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 5-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)pentanamide.

Molecular Properties

Compound Name5-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)pentanamide
PubChem CID106234592
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name5-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)pentanamide
SMILESNC(=O)CCCCNCc1cccc2c1OCCCO2
InChIInChI=1S/C15H22N2O3/c16-14(18)7-1-2-8-17-11-12-5-3-6-13-15(12)20-10-4-9-19-13/h3,5-6,17H,1-2,4,7-11H2,(H2,16,18)
InChIKeyUZBDTTQWGNAPHI-UHFFFAOYSA-N
XLogP1.59
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)butan-1-ol
CID 106840547
6-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)hexan-1-ol
CID 103924139
methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)butanoate
CID 60782560
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)pentan-1-amine
CID 43583339
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-3-methylbutan-1-amine
CID 43583425
N-[2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)ethyl]-2-methylpropanamide
CID 43583637
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-methylsulfanylbutan-1-amine
CID 115639253
1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-4-methylpentan-3-ol
CID 111468135
(2R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)propan-2-ol
CID 93187641
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)pent-4-yn-1-amine
CID 113243560
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2-methylprop-2-en-1-amine
CID 114615881
2-[(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)methyl]cyclohexan-1-ol
CID 64927276

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)pentanamide?
The IUPAC name of 5-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)pentanamide (CID 106234592) is 5-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)pentanamide.
What is the SMILES notation for 5-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)pentanamide?
The canonical SMILES for 5-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)pentanamide is NC(=O)CCCCNCc1cccc2c1OCCCO2.
What is the InChIKey of 5-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)pentanamide?
The InChIKey is UZBDTTQWGNAPHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c16-14(18)7-1-2-8-17-11-12-5-3-6-13-15(12)20-10-4-9-19-13/h3,5-6,17H,1-2,4,7-11H2,(H2,16,18).
What are the key properties of 5-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)pentanamide?
5-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)pentanamide has a molecular weight of 278.35 g/mol, XLogP of 1.59, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)pentanamide is sourced from PubChem (CID 106234592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).