3-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]-1-methylpiperazin-2-yl]-N-methylbenzamide

C24H30N4O4 — CID 110122390

IUPAC3-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]-1-methylpiperazin-2-yl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(C2CN(CC(=O)Nc3ccc4c(c3)OCCCO4)CCN2C)c1
InChIInChI=1S/C24H30N4O4/c1-25-24(30)18-6-3-5-17(13-18)20-15-28(10-9-27(20)2)16-23(29)26-19-7-8-21-22(14-19)32-12-4-11-31-21/h3,5-8,13-14,20H,4,9-12,15-16H2,1-2H3,(H,25,30)(H,26,29)
InChIKeyMFFDMKKEBHFMLM-UHFFFAOYSA-N
MW438.53 g/mol
LogP2.13
Rot. Bonds5

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

3-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]-1-methylpiperazin-2-yl]-N-methylbenzamide (PubChem CID 110122390) has the molecular formula C24H30N4O4 and a molecular weight of 438.53 g/mol. Its IUPAC name is 3-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]-1-methylpiperazin-2-yl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]-1-methylpiperazin-2-yl]-N-methylbenzamide
PubChem CID110122390
Molecular FormulaC24H30N4O4
Molecular Weight438.53 g/mol
Exact Mass438.23
IUPAC Name3-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]-1-methylpiperazin-2-yl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(C2CN(CC(=O)Nc3ccc4c(c3)OCCCO4)CCN2C)c1
InChIInChI=1S/C24H30N4O4/c1-25-24(30)18-6-3-5-17(13-18)20-15-28(10-9-27(20)2)16-23(29)26-19-7-8-21-22(14-19)32-12-4-11-31-21/h3,5-8,13-14,20H,4,9-12,15-16H2,1-2H3,(H,25,30)(H,26,29)
InChIKeyMFFDMKKEBHFMLM-UHFFFAOYSA-N
XLogP2.13
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(2R)-4-[2-(benzhydrylamino)-2-oxoethyl]-1-methylpiperazin-2-yl]-N-methylbenzamide
CID 129456366
3-[(2R)-4-(2-methoxyethyl)-1-methylpiperazin-2-yl]-N-methylbenzamide
CID 95826819
N-benzyl-2-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 55494077
3-[(2R)-4-[2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-1-methylpiperazin-2-yl]-N-methylbenzamide
CID 129459345
3-[[2-(azocan-1-yl)acetyl]amino]-N-methylbenzamide
CID 8679990
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-piperidin-1-ylacetamide chloride
CID 21228925
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide
CID 55355597
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(dimethylamino)benzamide
CID 26070602
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-oxobutanamide
CID 18072726
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)acetamide
CID 7756656
N-methyl-3-[(2R)-1-methyl-4-propan-2-ylsulfonylpiperazin-2-yl]benzamide
CID 124984397
N-(1,3-benzodioxol-5-yl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide
CID 9403547

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]-1-methylpiperazin-2-yl]-N-methylbenzamide?
The IUPAC name of 3-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]-1-methylpiperazin-2-yl]-N-methylbenzamide (CID 110122390) is 3-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]-1-methylpiperazin-2-yl]-N-methylbenzamide.
What is the SMILES notation for 3-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]-1-methylpiperazin-2-yl]-N-methylbenzamide?
The canonical SMILES for 3-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]-1-methylpiperazin-2-yl]-N-methylbenzamide is CNC(=O)c1cccc(C2CN(CC(=O)Nc3ccc4c(c3)OCCCO4)CCN2C)c1.
What is the InChIKey of 3-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]-1-methylpiperazin-2-yl]-N-methylbenzamide?
The InChIKey is MFFDMKKEBHFMLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O4/c1-25-24(30)18-6-3-5-17(13-18)20-15-28(10-9-27(20)2)16-23(29)26-19-7-8-21-22(14-19)32-12-4-11-31-21/h3,5-8,13-14,20H,4,9-12,15-16H2,1-2H3,(H,25,30)(H,26,29).
What are the key properties of 3-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]-1-methylpiperazin-2-yl]-N-methylbenzamide?
3-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]-1-methylpiperazin-2-yl]-N-methylbenzamide has a molecular weight of 438.53 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]-1-methylpiperazin-2-yl]-N-methylbenzamide is sourced from PubChem (CID 110122390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).