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

C23H28ClN3O3 — CID 30729320

IUPACN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]acetamide
SMILESCc1cccc(CN2CCN(CC(=O)Nc3cc4c(cc3Cl)OCCCO4)CC2)c1
InChIInChI=1S/C23H28ClN3O3/c1-17-4-2-5-18(12-17)15-26-6-8-27(9-7-26)16-23(28)25-20-14-22-21(13-19(20)24)29-10-3-11-30-22/h2,4-5,12-14H,3,6-11,15-16H2,1H3,(H,25,28)
InChIKeyHWQPSRFZUPUFGH-UHFFFAOYSA-N
MW429.95 g/mol
LogP3.57
Rot. Bonds5

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

N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]acetamide (PubChem CID 30729320) has the molecular formula C23H28ClN3O3 and a molecular weight of 429.95 g/mol. Its IUPAC name is N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]acetamide
PubChem CID30729320
Molecular FormulaC23H28ClN3O3
Molecular Weight429.95 g/mol
Exact Mass429.18
IUPAC NameN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]acetamide
SMILESCc1cccc(CN2CCN(CC(=O)Nc3cc4c(cc3Cl)OCCCO4)CC2)c1
InChIInChI=1S/C23H28ClN3O3/c1-17-4-2-5-18(12-17)15-26-6-8-27(9-7-26)16-23(28)25-20-14-22-21(13-19(20)24)29-10-3-11-30-22/h2,4-5,12-14H,3,6-11,15-16H2,1H3,(H,25,28)
InChIKeyHWQPSRFZUPUFGH-UHFFFAOYSA-N
XLogP3.57
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 ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]acetamide
CID 33020655
N-(2,4-dichlorophenyl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 9266510
N-(2-chloro-4-fluorophenyl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 9266452
N-(5-chloro-2-methylphenyl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 9266419
N-(2,4-dimethylphenyl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 9266501
N-(2-bromo-4-methylphenyl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 9266537
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]acetamide
CID 55649044
N-(2,6-diethylphenyl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 9266469
2-[4-[2-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-oxoethyl]piperazin-1-yl]-N-(2-methylpropyl)acetamide
CID 24568587
N-(2-ethoxyphenyl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 9266460
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-(2-methylpropoxy)piperidin-1-yl]acetamide
CID 87022066
N-(3-chloro-4-cyanophenyl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 46807779

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]acetamide?
The IUPAC name of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]acetamide (CID 30729320) is N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]acetamide is Cc1cccc(CN2CCN(CC(=O)Nc3cc4c(cc3Cl)OCCCO4)CC2)c1.
What is the InChIKey of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]acetamide?
The InChIKey is HWQPSRFZUPUFGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O3/c1-17-4-2-5-18(12-17)15-26-6-8-27(9-7-26)16-23(28)25-20-14-22-21(13-19(20)24)29-10-3-11-30-22/h2,4-5,12-14H,3,6-11,15-16H2,1H3,(H,25,28).
What are the key properties of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]acetamide?
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]acetamide has a molecular weight of 429.95 g/mol, XLogP of 3.57, 5 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-[4-[(3-methylphenyl)methyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 30729320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).