(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]propanamide

C18H26N4O4 — CID 8774520

IUPAC(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]propanamide
SMILESCNC(=O)CN1CCN([C@@H](C)C(=O)Nc2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C18H26N4O4/c1-13(22-7-5-21(6-8-22)12-17(23)19-2)18(24)20-14-3-4-15-16(11-14)26-10-9-25-15/h3-4,11,13H,5-10,12H2,1-2H3,(H,19,23)(H,20,24)/t13-/m0/s1
InChIKeySBJZSQJZKZBWTE-ZDUSSCGKSA-N
MW362.43 g/mol
LogP0.15
Rot. Bonds5

About (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]propanamide

(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]propanamide (PubChem CID 8774520) has the molecular formula C18H26N4O4 and a molecular weight of 362.43 g/mol. Its IUPAC name is (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]propanamide
PubChem CID8774520
Molecular FormulaC18H26N4O4
Molecular Weight362.43 g/mol
Exact Mass362.20
IUPAC Name(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]propanamide
SMILESCNC(=O)CN1CCN([C@@H](C)C(=O)Nc2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C18H26N4O4/c1-13(22-7-5-21(6-8-22)12-17(23)19-2)18(24)20-14-3-4-15-16(11-14)26-10-9-25-15/h3-4,11,13H,5-10,12H2,1-2H3,(H,19,23)(H,20,24)/t13-/m0/s1
InChIKeySBJZSQJZKZBWTE-ZDUSSCGKSA-N
XLogP0.15
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(azepan-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 51167641
(2R)-2-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]-N-(4-propan-2-ylphenyl)propanamide
CID 8774532
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanamide
CID 9266134
(2S)-N-(3,5-dichlorophenyl)-2-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]propanamide
CID 8774492
(2R)-N-(3,5-dichlorophenyl)-2-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]propanamide
CID 8774494
(2S)-2-[4-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]piperazin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 97204369
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-piperidin-1-ylacetamide chloride
CID 21228925
2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]amino]-N-methylacetamide
CID 8771944
(2S)-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-(4-fluorophenyl)propanamide
CID 9435992
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]propanamide
CID 30634357
(2R)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-(4-fluorophenyl)propanamide
CID 9433613
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 3119946

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]propanamide?
The IUPAC name of (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]propanamide (CID 8774520) is (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]propanamide.
What is the SMILES notation for (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]propanamide?
The canonical SMILES for (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]propanamide is CNC(=O)CN1CCN([C@@H](C)C(=O)Nc2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]propanamide?
The InChIKey is SBJZSQJZKZBWTE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H26N4O4/c1-13(22-7-5-21(6-8-22)12-17(23)19-2)18(24)20-14-3-4-15-16(11-14)26-10-9-25-15/h3-4,11,13H,5-10,12H2,1-2H3,(H,19,23)(H,20,24)/t13-/m0/s1.
What are the key properties of (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]propanamide?
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]propanamide has a molecular weight of 362.43 g/mol, XLogP of 0.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]propanamide is sourced from PubChem (CID 8774520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).