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

C15H21ClN2O3 — CID 119697998

IUPACN-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(methylamino)butanamide
SMILESCNCCCC(=O)NCCc1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C15H21ClN2O3/c1-17-5-2-3-14(19)18-6-4-11-9-12(16)15-13(10-11)20-7-8-21-15/h9-10,17H,2-8H2,1H3,(H,18,19)
InChIKeyFSMNBYWYRPFQQU-UHFFFAOYSA-N
MW312.80 g/mol
LogP1.77
Rot. Bonds7

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

N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(methylamino)butanamide (PubChem CID 119697998) has the molecular formula C15H21ClN2O3 and a molecular weight of 312.80 g/mol. Its IUPAC name is N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(methylamino)butanamide.

Molecular Properties

Compound NameN-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(methylamino)butanamide
PubChem CID119697998
Molecular FormulaC15H21ClN2O3
Molecular Weight312.80 g/mol
Exact Mass312.12
IUPAC NameN-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(methylamino)butanamide
SMILESCNCCCC(=O)NCCc1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C15H21ClN2O3/c1-17-5-2-3-14(19)18-6-4-11-9-12(16)15-13(10-11)20-7-8-21-15/h9-10,17H,2-8H2,1H3,(H,18,19)
InChIKeyFSMNBYWYRPFQQU-UHFFFAOYSA-N
XLogP1.77
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 51.77
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

7-amino-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]heptanamide
CID 119697992
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(4-fluorophenyl)propanamide
CID 24655179
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-(furan-2-yl)propanamide
CID 24630311
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-cyclopentylacetamide
CID 24630297
N-[2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]-2-oxoethyl]-2,5-dimethylfuran-3-carboxamide
CID 55880013
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-methylpentyl)acetamide
CID 32628858
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-(N-ethylanilino)acetamide
CID 55838690
(2S)-2-amino-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3,3-dimethylbutanamide
CID 119698014
3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-N-propylpropanamide
CID 61059012
N-(2-acetamidoethyl)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide
CID 31947484
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

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(methylamino)butanamide?
The IUPAC name of N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(methylamino)butanamide (CID 119697998) is N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(methylamino)butanamide.
What is the SMILES notation for N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(methylamino)butanamide?
The canonical SMILES for N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(methylamino)butanamide is CNCCCC(=O)NCCc1cc(Cl)c2c(c1)OCCO2.
What is the InChIKey of N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(methylamino)butanamide?
The InChIKey is FSMNBYWYRPFQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O3/c1-17-5-2-3-14(19)18-6-4-11-9-12(16)15-13(10-11)20-7-8-21-15/h9-10,17H,2-8H2,1H3,(H,18,19).
What are the key properties of N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(methylamino)butanamide?
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(methylamino)butanamide has a molecular weight of 312.80 g/mol, XLogP of 1.77, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(methylamino)butanamide is sourced from PubChem (CID 119697998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).