N-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl)-4-chlorobutanamide

C12H20ClNO3 — CID 165477169

IUPACN-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl)-4-chlorobutanamide
SMILESO=C(CCCCl)NC1CCC2OCCOC2C1
InChIInChI=1S/C12H20ClNO3/c13-5-1-2-12(15)14-9-3-4-10-11(8-9)17-7-6-16-10/h9-11H,1-8H2,(H,14,15)
InChIKeyZDEFGCPSROYVFO-UHFFFAOYSA-N
MW261.75 g/mol
LogP1.46
Rot. Bonds4

About N-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl)-4-chlorobutanamide

N-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl)-4-chlorobutanamide (PubChem CID 165477169) has the molecular formula C12H20ClNO3 and a molecular weight of 261.75 g/mol. Its IUPAC name is N-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl)-4-chlorobutanamide.

Molecular Properties

Compound NameN-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl)-4-chlorobutanamide
PubChem CID165477169
Molecular FormulaC12H20ClNO3
Molecular Weight261.75 g/mol
Exact Mass261.11
IUPAC NameN-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl)-4-chlorobutanamide
SMILESO=C(CCCCl)NC1CCC2OCCOC2C1
InChIInChI=1S/C12H20ClNO3/c13-5-1-2-12(15)14-9-3-4-10-11(8-9)17-7-6-16-10/h9-11H,1-8H2,(H,14,15)
InChIKeyZDEFGCPSROYVFO-UHFFFAOYSA-N
XLogP1.46
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.75
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl)-4-chlorobutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-chloro-N-cyclopropylbutanamide
CID 5152347
4-chloro-N-(oxolan-3-yl)butanamide
CID 80717187
N-[(4aR,6R,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-3-(2-bromophenyl)propanamide
CID 124874443
5-chloro-N-(3,4-dimethylcyclohexyl)pentanamide
CID 64743274
4-chloro-N-(4-ethylcyclohexyl)butanamide
CID 63308231
4-chloro-N-(3-ethylcyclohexyl)butanamide
CID 64748225
N-[(4aS,6R,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-3-[4-chloro-3-(trifluoromethyl)phenyl]propanamide
CID 124760570
N-[(4aS,6R,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 124877875
5-chloro-N-(oxan-3-yl)pentanamide
CID 63363269
5-chloro-N-cyclooctylpentanamide
CID 28733608
N-[(4aR,6R,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-3-(4-oxoquinazolin-3-yl)propanamide
CID 124877599
N,N'-dicyclopropyldecanediamide
CID 4668836

Frequently Asked Questions

What is the IUPAC name of N-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl)-4-chlorobutanamide?
The IUPAC name of N-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl)-4-chlorobutanamide (CID 165477169) is N-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl)-4-chlorobutanamide.
What is the SMILES notation for N-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl)-4-chlorobutanamide?
The canonical SMILES for N-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl)-4-chlorobutanamide is O=C(CCCCl)NC1CCC2OCCOC2C1.
What is the InChIKey of N-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl)-4-chlorobutanamide?
The InChIKey is ZDEFGCPSROYVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClNO3/c13-5-1-2-12(15)14-9-3-4-10-11(8-9)17-7-6-16-10/h9-11H,1-8H2,(H,14,15).
What are the key properties of N-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl)-4-chlorobutanamide?
N-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl)-4-chlorobutanamide has a molecular weight of 261.75 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl)-4-chlorobutanamide is sourced from PubChem (CID 165477169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).