2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide

C23H28ClN3O3 — CID 56517413

IUPAC2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide
SMILESCN1CCN(c2ccccc2CNC(=O)Cc2cc(Cl)c3c(c2)OCCCO3)CC1
InChIInChI=1S/C23H28ClN3O3/c1-26-7-9-27(10-8-26)20-6-3-2-5-18(20)16-25-22(28)15-17-13-19(24)23-21(14-17)29-11-4-12-30-23/h2-3,5-6,13-14H,4,7-12,15-16H2,1H3,(H,25,28)
InChIKeyNEPFNCLNOMTAEY-UHFFFAOYSA-N
MW429.95 g/mol
LogP3.11
Rot. Bonds5

About 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide

2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide (PubChem CID 56517413) has the molecular formula C23H28ClN3O3 and a molecular weight of 429.95 g/mol. Its IUPAC name is 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide
PubChem CID56517413
Molecular FormulaC23H28ClN3O3
Molecular Weight429.95 g/mol
Exact Mass429.18
IUPAC Name2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide
SMILESCN1CCN(c2ccccc2CNC(=O)Cc2cc(Cl)c3c(c2)OCCCO3)CC1
InChIInChI=1S/C23H28ClN3O3/c1-26-7-9-27(10-8-26)20-6-3-2-5-18(20)16-25-22(28)15-17-13-19(24)23-21(14-17)29-11-4-12-30-23/h2-3,5-6,13-14H,4,7-12,15-16H2,1H3,(H,25,28)
InChIKeyNEPFNCLNOMTAEY-UHFFFAOYSA-N
XLogP3.11
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.95
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetamide
CID 56517039
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[4-(4-phenylpiperazin-1-yl)butyl]acetamide
CID 55931812
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(3-chlorophenyl)methyl]acetamide
CID 24524666
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-(2-nitrophenyl)acetamide
CID 31557122
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(diethylamino)-2-phenylethyl]acetamide
CID 55450385
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 31949082
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-methyl-1,4-diazepan-1-yl)ethanone
CID 78830027
2-chloro-N-[2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2-oxoethyl]benzamide
CID 9405474
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 51276808
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-(2-phenylpyrrolidin-1-yl)ethanone
CID 55495723
(3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 31740367
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-(2-methylphenyl)sulfanylacetamide
CID 40722996

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide?
The IUPAC name of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide (CID 56517413) is 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide?
The canonical SMILES for 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide is CN1CCN(c2ccccc2CNC(=O)Cc2cc(Cl)c3c(c2)OCCCO3)CC1.
What is the InChIKey of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide?
The InChIKey is NEPFNCLNOMTAEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O3/c1-26-7-9-27(10-8-26)20-6-3-2-5-18(20)16-25-22(28)15-17-13-19(24)23-21(14-17)29-11-4-12-30-23/h2-3,5-6,13-14H,4,7-12,15-16H2,1H3,(H,25,28).
What are the key properties of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide?
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide has a molecular weight of 429.95 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide is sourced from PubChem (CID 56517413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).