2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N-(3-methylbutylcarbamoyl)acetamide

C21H31N4O5+ — CID 9367908

IUPAC2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N-(3-methylbutylcarbamoyl)acetamide
SMILESCC(C)CCNC(=O)NC(=O)C[NH+]1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1
InChIInChI=1S/C21H30N4O5/c1-15(2)7-8-22-21(28)23-19(26)13-24-9-11-25(12-10-24)20(27)18-14-29-16-5-3-4-6-17(16)30-18/h3-6,15,18H,7-14H2,1-2H3,(H2,22,23,26,28)/p+1/t18-/m0/s1
InChIKeyQGJGCQFNNADAGJ-SFHVURJKSA-O
MW419.50 g/mol
LogP-0.57
Rot. Bonds6

About 2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N-(3-methylbutylcarbamoyl)acetamide

2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N-(3-methylbutylcarbamoyl)acetamide (PubChem CID 9367908) has the molecular formula C21H31N4O5+ and a molecular weight of 419.50 g/mol. Its IUPAC name is 2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N-(3-methylbutylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N-(3-methylbutylcarbamoyl)acetamide
PubChem CID9367908
Molecular FormulaC21H31N4O5+
Molecular Weight419.50 g/mol
Exact Mass419.23
IUPAC Name2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N-(3-methylbutylcarbamoyl)acetamide
SMILESCC(C)CCNC(=O)NC(=O)C[NH+]1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1
InChIInChI=1S/C21H30N4O5/c1-15(2)7-8-22-21(28)23-19(26)13-24-9-11-25(12-10-24)20(27)18-14-29-16-5-3-4-6-17(16)30-18/h3-6,15,18H,7-14H2,1-2H3,(H2,22,23,26,28)/p+1/t18-/m0/s1
InChIKeyQGJGCQFNNADAGJ-SFHVURJKSA-O
XLogP-0.57
TPSA101.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 5-0.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N,N-di(propan-2-yl)acetamide
CID 9104009
N-benzyl-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]acetamide
CID 9368368
2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N-(3,5-dimethylphenyl)acetamide
CID 9368358
2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-N-(ethylcarbamoyl)acetamide
CID 47006358
(2R)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N-(methylcarbamoyl)propanamide
CID 9368007
2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(ethylcarbamoyl)acetamide
CID 9367930
(2S)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N-propan-2-ylpropanamide
CID 9348892
(2R)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N-propan-2-ylpropanamide
CID 9348890
methyl N-[(2R)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]propanoyl]carbamate
CID 8687793
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-[(2R)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]piperazin-4-ium-1-yl]methanone
CID 9451608
(2S)-N-cyclopropyl-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]propanamide
CID 8710984
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778829

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N-(3-methylbutylcarbamoyl)acetamide?
The IUPAC name of 2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N-(3-methylbutylcarbamoyl)acetamide (CID 9367908) is 2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N-(3-methylbutylcarbamoyl)acetamide.
What is the SMILES notation for 2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N-(3-methylbutylcarbamoyl)acetamide?
The canonical SMILES for 2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N-(3-methylbutylcarbamoyl)acetamide is CC(C)CCNC(=O)NC(=O)C[NH+]1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1.
What is the InChIKey of 2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N-(3-methylbutylcarbamoyl)acetamide?
The InChIKey is QGJGCQFNNADAGJ-SFHVURJKSA-O. The full InChI is InChI=1S/C21H30N4O5/c1-15(2)7-8-22-21(28)23-19(26)13-24-9-11-25(12-10-24)20(27)18-14-29-16-5-3-4-6-17(16)30-18/h3-6,15,18H,7-14H2,1-2H3,(H2,22,23,26,28)/p+1/t18-/m0/s1.
What are the key properties of 2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N-(3-methylbutylcarbamoyl)acetamide?
2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N-(3-methylbutylcarbamoyl)acetamide has a molecular weight of 419.50 g/mol, XLogP of -0.57, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N-(3-methylbutylcarbamoyl)acetamide is sourced from PubChem (CID 9367908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).