7-amino-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]heptanamide

C17H25ClN2O3 — CID 119697992

IUPAC7-amino-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]heptanamide
SMILESNCCCCCCC(=O)NCCc1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C17H25ClN2O3/c18-14-11-13(12-15-17(14)23-10-9-22-15)6-8-20-16(21)5-3-1-2-4-7-19/h11-12H,1-10,19H2,(H,20,21)
InChIKeyJPRPOLHNEQAEMO-UHFFFAOYSA-N
MW340.85 g/mol
LogP2.68
Rot. Bonds9

About 7-amino-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]heptanamide

7-amino-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]heptanamide (PubChem CID 119697992) has the molecular formula C17H25ClN2O3 and a molecular weight of 340.85 g/mol. Its IUPAC name is 7-amino-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]heptanamide.

Molecular Properties

Compound Name7-amino-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]heptanamide
PubChem CID119697992
Molecular FormulaC17H25ClN2O3
Molecular Weight340.85 g/mol
Exact Mass340.16
IUPAC Name7-amino-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]heptanamide
SMILESNCCCCCCC(=O)NCCc1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C17H25ClN2O3/c18-14-11-13(12-15-17(14)23-10-9-22-15)6-8-20-16(21)5-3-1-2-4-7-19/h11-12H,1-10,19H2,(H,20,21)
InChIKeyJPRPOLHNEQAEMO-UHFFFAOYSA-N
XLogP2.68
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.85
LogP ≤ 52.68
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

N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(methylamino)butanamide
CID 119697998
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(4-chlorophenyl)-4-oxobutanamide
CID 38814033
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(4-fluorophenyl)propanamide
CID 24655179
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]pentanamide
CID 55936048
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(furan-2-yl)propanamide
CID 24630311
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-cyclopentylacetamide
CID 24630297
(2S)-2-amino-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3,3-dimethylbutanamide
CID 119698014
2,4-dichloro-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-5-fluorobenzamide
CID 24564127
4-amino-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]butanamide;hydrochloride
CID 119332137
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]benzamide
CID 18126425
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]oxane-4-carboxamide
CID 51284088
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-(N-ethylanilino)acetamide
CID 55838690

Frequently Asked Questions

What is the IUPAC name of 7-amino-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]heptanamide?
The IUPAC name of 7-amino-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]heptanamide (CID 119697992) is 7-amino-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]heptanamide.
What is the SMILES notation for 7-amino-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]heptanamide?
The canonical SMILES for 7-amino-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]heptanamide is NCCCCCCC(=O)NCCc1cc(Cl)c2c(c1)OCCO2.
What is the InChIKey of 7-amino-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]heptanamide?
The InChIKey is JPRPOLHNEQAEMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2O3/c18-14-11-13(12-15-17(14)23-10-9-22-15)6-8-20-16(21)5-3-1-2-4-7-19/h11-12H,1-10,19H2,(H,20,21).
What are the key properties of 7-amino-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]heptanamide?
7-amino-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]heptanamide has a molecular weight of 340.85 g/mol, XLogP of 2.68, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]heptanamide is sourced from PubChem (CID 119697992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).