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

C22H27ClN2O4 — CID 52679681

IUPACN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[methyl-[3-(2-methylphenoxy)propyl]amino]acetamide
SMILESCc1ccccc1OCCCN(C)CC(=O)Nc1cc2c(cc1Cl)OCCCO2
InChIInChI=1S/C22H27ClN2O4/c1-16-7-3-4-8-19(16)27-10-5-9-25(2)15-22(26)24-18-14-21-20(13-17(18)23)28-11-6-12-29-21/h3-4,7-8,13-14H,5-6,9-12,15H2,1-2H3,(H,24,26)
InChIKeyHEECQVHZFSFKEA-UHFFFAOYSA-N
MW418.92 g/mol
LogP4.15
Rot. Bonds8

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

N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[methyl-[3-(2-methylphenoxy)propyl]amino]acetamide (PubChem CID 52679681) has the molecular formula C22H27ClN2O4 and a molecular weight of 418.92 g/mol. Its IUPAC name is N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[methyl-[3-(2-methylphenoxy)propyl]amino]acetamide.

Molecular Properties

Compound NameN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[methyl-[3-(2-methylphenoxy)propyl]amino]acetamide
PubChem CID52679681
Molecular FormulaC22H27ClN2O4
Molecular Weight418.92 g/mol
Exact Mass418.17
IUPAC NameN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[methyl-[3-(2-methylphenoxy)propyl]amino]acetamide
SMILESCc1ccccc1OCCCN(C)CC(=O)Nc1cc2c(cc1Cl)OCCCO2
InChIInChI=1S/C22H27ClN2O4/c1-16-7-3-4-8-19(16)27-10-5-9-25(2)15-22(26)24-18-14-21-20(13-17(18)23)28-11-6-12-29-21/h3-4,7-8,13-14H,5-6,9-12,15H2,1-2H3,(H,24,26)
InChIKeyHEECQVHZFSFKEA-UHFFFAOYSA-N
XLogP4.15
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.92
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[butyl(methyl)amino]-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide
CID 41335427
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[3-(3-chlorophenoxy)propyl-methylamino]acetamide
CID 60507253
N-(5-chloro-2-methoxyphenyl)-2-[methyl-[3-(2-methylphenoxy)propyl]amino]acetamide
CID 52679751
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(2,3-dimethylphenoxy)propanamide
CID 39821311
N-(2-fluorophenyl)-2-[methyl-[3-(2-methylphenoxy)propyl]amino]acetamide
CID 78898101
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(2-methoxyphenyl)acetamide
CID 17413257
methyl 2-[benzyl-[2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl]amino]acetate
CID 55993999
2-[methyl-[3-(2-methylphenoxy)propyl]amino]-N-(oxolan-2-ylmethyl)acetamide
CID 60507252
2-[2-(2-chlorophenoxy)ethyl-methylamino]-N-(2,6-dimethylphenyl)acetamide
CID 38302921
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(2,3-dichlorophenyl)methyl-methylamino]acetamide
CID 24566255
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-phenylpropanamide
CID 17400861
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-[methyl-[2-(2-methylphenoxy)ethyl]amino]acetamide
CID 46630394

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[methyl-[3-(2-methylphenoxy)propyl]amino]acetamide?
The IUPAC name of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[methyl-[3-(2-methylphenoxy)propyl]amino]acetamide (CID 52679681) is N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[methyl-[3-(2-methylphenoxy)propyl]amino]acetamide.
What is the SMILES notation for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[methyl-[3-(2-methylphenoxy)propyl]amino]acetamide?
The canonical SMILES for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[methyl-[3-(2-methylphenoxy)propyl]amino]acetamide is Cc1ccccc1OCCCN(C)CC(=O)Nc1cc2c(cc1Cl)OCCCO2.
What is the InChIKey of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[methyl-[3-(2-methylphenoxy)propyl]amino]acetamide?
The InChIKey is HEECQVHZFSFKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O4/c1-16-7-3-4-8-19(16)27-10-5-9-25(2)15-22(26)24-18-14-21-20(13-17(18)23)28-11-6-12-29-21/h3-4,7-8,13-14H,5-6,9-12,15H2,1-2H3,(H,24,26).
What are the key properties of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[methyl-[3-(2-methylphenoxy)propyl]amino]acetamide?
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[methyl-[3-(2-methylphenoxy)propyl]amino]acetamide has a molecular weight of 418.92 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[methyl-[3-(2-methylphenoxy)propyl]amino]acetamide is sourced from PubChem (CID 52679681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).