N-benzyl-2-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]piperazin-1-yl]acetamide

C24H30N4O4 — CID 55494077

IUPACN-benzyl-2-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(CC(=O)Nc2ccc3c(c2)OCCCO3)CC1)NCc1ccccc1
InChIInChI=1S/C24H30N4O4/c29-23(25-16-19-5-2-1-3-6-19)17-27-9-11-28(12-10-27)18-24(30)26-20-7-8-21-22(15-20)32-14-4-13-31-21/h1-3,5-8,15H,4,9-14,16-18H2,(H,25,29)(H,26,30)
InChIKeyISMDEOCQHYBTHS-UHFFFAOYSA-N
MW438.53 g/mol
LogP1.72
Rot. Bonds7

About N-benzyl-2-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]piperazin-1-yl]acetamide

N-benzyl-2-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]piperazin-1-yl]acetamide (PubChem CID 55494077) has the molecular formula C24H30N4O4 and a molecular weight of 438.53 g/mol. Its IUPAC name is N-benzyl-2-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]piperazin-1-yl]acetamide
PubChem CID55494077
Molecular FormulaC24H30N4O4
Molecular Weight438.53 g/mol
Exact Mass438.23
IUPAC NameN-benzyl-2-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(CC(=O)Nc2ccc3c(c2)OCCCO3)CC1)NCc1ccccc1
InChIInChI=1S/C24H30N4O4/c29-23(25-16-19-5-2-1-3-6-19)17-27-9-11-28(12-10-27)18-24(30)26-20-7-8-21-22(15-20)32-14-4-13-31-21/h1-3,5-8,15H,4,9-14,16-18H2,(H,25,29)(H,26,30)
InChIKeyISMDEOCQHYBTHS-UHFFFAOYSA-N
XLogP1.72
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(azocan-1-yl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)acetamide
CID 91829779
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-piperidin-1-ylacetamide chloride
CID 21228925
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[2-(furan-2-yl)-2-oxoethyl]piperazin-1-yl]acetamide;oxalic acid
CID 71780763
N-benzyl-2-[4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]piperazin-1-yl]acetamide
CID 16603881
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]acetamide
CID 36920208
N-benzyl-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylamino]acetamide
CID 9030573
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetamide
CID 171704634
2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-N-benzylacetamide
CID 17441066
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]acetamide
CID 45361840
N-benzyl-2-[4-[2-(3-methoxyanilino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 29487815
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylsulfanylacetamide
CID 26712232
N-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetamide
CID 1158540

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]piperazin-1-yl]acetamide?
The IUPAC name of N-benzyl-2-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]piperazin-1-yl]acetamide (CID 55494077) is N-benzyl-2-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-benzyl-2-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-benzyl-2-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]piperazin-1-yl]acetamide is O=C(CN1CCN(CC(=O)Nc2ccc3c(c2)OCCCO3)CC1)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]piperazin-1-yl]acetamide?
The InChIKey is ISMDEOCQHYBTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O4/c29-23(25-16-19-5-2-1-3-6-19)17-27-9-11-28(12-10-27)18-24(30)26-20-7-8-21-22(15-20)32-14-4-13-31-21/h1-3,5-8,15H,4,9-14,16-18H2,(H,25,29)(H,26,30).
What are the key properties of N-benzyl-2-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]piperazin-1-yl]acetamide?
N-benzyl-2-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]piperazin-1-yl]acetamide has a molecular weight of 438.53 g/mol, XLogP of 1.72, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 55494077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).