(2S,3S)-N-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C18H25N3O4 — CID 94066775

IUPAC(2S,3S)-N-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC(=O)N1CCN(CCNC(=O)[C@H]2Oc3ccccc3O[C@H]2C)CC1
InChIInChI=1S/C18H25N3O4/c1-13-17(25-16-6-4-3-5-15(16)24-13)18(23)19-7-8-20-9-11-21(12-10-20)14(2)22/h3-6,13,17H,7-12H2,1-2H3,(H,19,23)/t13-,17-/m0/s1
InChIKeyWOGSWOWFCARRHJ-GUYCJALGSA-N
MW347.42 g/mol
LogP0.50
Rot. Bonds4

About (2S,3S)-N-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(2S,3S)-N-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 94066775) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is (2S,3S)-N-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(2S,3S)-N-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID94066775
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Name(2S,3S)-N-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC(=O)N1CCN(CCNC(=O)[C@H]2Oc3ccccc3O[C@H]2C)CC1
InChIInChI=1S/C18H25N3O4/c1-13-17(25-16-6-4-3-5-15(16)24-13)18(23)19-7-8-20-9-11-21(12-10-20)14(2)22/h3-6,13,17H,7-12H2,1-2H3,(H,19,23)/t13-,17-/m0/s1
InChIKeyWOGSWOWFCARRHJ-GUYCJALGSA-N
XLogP0.50
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3R)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51886615
(2R,3R)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51886614
N-(2-acetamidoethyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43045136
(2S,3R)-N-[3-(azepan-1-yl)-3-oxopropyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 99773637
2-methyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 46698339
(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 43041303
(2S,3S)-N-[(1-ethylpiperidin-4-yl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 94661018
(2R,3S)-2-methyl-N-(4-methylpentyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 93241067
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 71792795
(2S,3R)-N-[2-(ethylsulfonylamino)ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 38423536
2-methyl-N-prop-2-ynyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 46518816
N-(3-hydroxy-4-methoxybutyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 103877542

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (2S,3S)-N-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 94066775) is (2S,3S)-N-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (2S,3S)-N-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (2S,3S)-N-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CC(=O)N1CCN(CCNC(=O)[C@H]2Oc3ccccc3O[C@H]2C)CC1.
What is the InChIKey of (2S,3S)-N-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is WOGSWOWFCARRHJ-GUYCJALGSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-13-17(25-16-6-4-3-5-15(16)24-13)18(23)19-7-8-20-9-11-21(12-10-20)14(2)22/h3-6,13,17H,7-12H2,1-2H3,(H,19,23)/t13-,17-/m0/s1.
What are the key properties of (2S,3S)-N-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(2S,3S)-N-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 347.42 g/mol, XLogP of 0.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 94066775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).