(2R)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N-(methylcarbamoyl)propanamide

C18H25N4O5+ — CID 9368007

IUPAC(2R)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N-(methylcarbamoyl)propanamide
SMILESCNC(=O)NC(=O)[C@@H](C)[NH+]1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1
InChIInChI=1S/C18H24N4O5/c1-12(16(23)20-18(25)19-2)21-7-9-22(10-8-21)17(24)15-11-26-13-5-3-4-6-14(13)27-15/h3-6,12,15H,7-11H2,1-2H3,(H2,19,20,23,25)/p+1/t12-,15-/m1/s1
InChIKeyKURRWTOGCMYJBW-IUODEOHRSA-O
MW377.42 g/mol
LogP-1.60
Rot. Bonds3

About (2R)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N-(methylcarbamoyl)propanamide

(2R)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N-(methylcarbamoyl)propanamide (PubChem CID 9368007) has the molecular formula C18H25N4O5+ and a molecular weight of 377.42 g/mol. Its IUPAC name is (2R)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N-(methylcarbamoyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N-(methylcarbamoyl)propanamide
PubChem CID9368007
Molecular FormulaC18H25N4O5+
Molecular Weight377.42 g/mol
Exact Mass377.18
IUPAC Name(2R)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N-(methylcarbamoyl)propanamide
SMILESCNC(=O)NC(=O)[C@@H](C)[NH+]1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1
InChIInChI=1S/C18H24N4O5/c1-12(16(23)20-18(25)19-2)21-7-9-22(10-8-21)17(24)15-11-26-13-5-3-4-6-14(13)27-15/h3-6,12,15H,7-11H2,1-2H3,(H2,19,20,23,25)/p+1/t12-,15-/m1/s1
InChIKeyKURRWTOGCMYJBW-IUODEOHRSA-O
XLogP-1.60
TPSA101.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 5-1.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl N-[(2R)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]propanoyl]carbamate
CID 8687793
(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
(2S)-N-cyclopropyl-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]propanamide
CID 8710984
(2R)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N-(4-fluorophenyl)propanamide
CID 9357190
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
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(methylamino)piperidin-1-yl]methanone
CID 93326736
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778829
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778831
2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N-(3-methylbutylcarbamoyl)acetamide
CID 9367908
methyl N-[(2S)-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]propanoyl]carbamate
CID 8687776
[(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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N-(methylcarbamoyl)propanamide?
The IUPAC name of (2R)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N-(methylcarbamoyl)propanamide (CID 9368007) is (2R)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N-(methylcarbamoyl)propanamide.
What is the SMILES notation for (2R)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N-(methylcarbamoyl)propanamide?
The canonical SMILES for (2R)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N-(methylcarbamoyl)propanamide is CNC(=O)NC(=O)[C@@H](C)[NH+]1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1.
What is the InChIKey of (2R)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N-(methylcarbamoyl)propanamide?
The InChIKey is KURRWTOGCMYJBW-IUODEOHRSA-O. The full InChI is InChI=1S/C18H24N4O5/c1-12(16(23)20-18(25)19-2)21-7-9-22(10-8-21)17(24)15-11-26-13-5-3-4-6-14(13)27-15/h3-6,12,15H,7-11H2,1-2H3,(H2,19,20,23,25)/p+1/t12-,15-/m1/s1.
What are the key properties of (2R)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N-(methylcarbamoyl)propanamide?
(2R)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N-(methylcarbamoyl)propanamide has a molecular weight of 377.42 g/mol, XLogP of -1.60, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N-(methylcarbamoyl)propanamide is sourced from PubChem (CID 9368007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).