2-[butyl(methyl)amino]-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide

C16H23ClN2O3 — CID 41335427

IUPAC2-[butyl(methyl)amino]-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide
SMILESCCCCN(C)CC(=O)Nc1cc2c(cc1Cl)OCCCO2
InChIInChI=1S/C16H23ClN2O3/c1-3-4-6-19(2)11-16(20)18-13-10-15-14(9-12(13)17)21-7-5-8-22-15/h9-10H,3-8,11H2,1-2H3,(H,18,20)
InChIKeySZORGVPEXUYFST-UHFFFAOYSA-N
MW326.82 g/mol
LogP3.17
Rot. Bonds6

About 2-[butyl(methyl)amino]-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide

2-[butyl(methyl)amino]-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide (PubChem CID 41335427) has the molecular formula C16H23ClN2O3 and a molecular weight of 326.82 g/mol. Its IUPAC name is 2-[butyl(methyl)amino]-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide.

Molecular Properties

Compound Name2-[butyl(methyl)amino]-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide
PubChem CID41335427
Molecular FormulaC16H23ClN2O3
Molecular Weight326.82 g/mol
Exact Mass326.14
IUPAC Name2-[butyl(methyl)amino]-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide
SMILESCCCCN(C)CC(=O)Nc1cc2c(cc1Cl)OCCCO2
InChIInChI=1S/C16H23ClN2O3/c1-3-4-6-19(2)11-16(20)18-13-10-15-14(9-12(13)17)21-7-5-8-22-15/h9-10H,3-8,11H2,1-2H3,(H,18,20)
InChIKeySZORGVPEXUYFST-UHFFFAOYSA-N
XLogP3.17
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.82
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[methyl-[3-(2-methylphenoxy)propyl]amino]acetamide
CID 52679681
4-[butyl(methyl)amino]-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)benzamide
CID 52822791
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)octanamide
CID 134045874
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[3-(3-chlorophenoxy)propyl-methylamino]acetamide
CID 60507253
methyl 2-[benzyl-[2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl]amino]acetate
CID 55993999
2-[butyl(methyl)amino]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
CID 109006150
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(2,3-dichlorophenyl)methyl-methylamino]acetamide
CID 24566255
N-(6-chloro-1,3-benzodioxol-5-yl)butanamide
CID 34536772
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-methylbut-2-enamide
CID 30797868
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3,3-dimethylbutanamide
CID 39820085
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-phenylpropanamide
CID 17400861
(2S)-2-amino-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)hexanamide
CID 103831144

Frequently Asked Questions

What is the IUPAC name of 2-[butyl(methyl)amino]-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide?
The IUPAC name of 2-[butyl(methyl)amino]-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide (CID 41335427) is 2-[butyl(methyl)amino]-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide.
What is the SMILES notation for 2-[butyl(methyl)amino]-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide?
The canonical SMILES for 2-[butyl(methyl)amino]-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide is CCCCN(C)CC(=O)Nc1cc2c(cc1Cl)OCCCO2.
What is the InChIKey of 2-[butyl(methyl)amino]-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide?
The InChIKey is SZORGVPEXUYFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O3/c1-3-4-6-19(2)11-16(20)18-13-10-15-14(9-12(13)17)21-7-5-8-22-15/h9-10H,3-8,11H2,1-2H3,(H,18,20).
What are the key properties of 2-[butyl(methyl)amino]-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide?
2-[butyl(methyl)amino]-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide has a molecular weight of 326.82 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butyl(methyl)amino]-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide is sourced from PubChem (CID 41335427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).