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

C19H26N3O4+ — CID 8710984

IUPAC(2S)-N-cyclopropyl-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]propanamide
SMILESC[C@@H](C(=O)NC1CC1)[NH+]1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1
InChIInChI=1S/C19H25N3O4/c1-13(18(23)20-14-6-7-14)21-8-10-22(11-9-21)19(24)17-12-25-15-4-2-3-5-16(15)26-17/h2-5,13-14,17H,6-12H2,1H3,(H,20,23)/p+1/t13-,17-/m0/s1
InChIKeyALPQGEPNAOTGQX-GUYCJALGSA-O
MW360.43 g/mol
LogP-0.78
Rot. Bonds4

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

(2S)-N-cyclopropyl-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]propanamide (PubChem CID 8710984) has the molecular formula C19H26N3O4+ and a molecular weight of 360.43 g/mol. Its IUPAC name is (2S)-N-cyclopropyl-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-cyclopropyl-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]propanamide
PubChem CID8710984
Molecular FormulaC19H26N3O4+
Molecular Weight360.43 g/mol
Exact Mass360.19
IUPAC Name(2S)-N-cyclopropyl-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]propanamide
SMILESC[C@@H](C(=O)NC1CC1)[NH+]1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1
InChIInChI=1S/C19H25N3O4/c1-13(18(23)20-14-6-7-14)21-8-10-22(11-9-21)19(24)17-12-25-15-4-2-3-5-16(15)26-17/h2-5,13-14,17H,6-12H2,1H3,(H,20,23)/p+1/t13-,17-/m0/s1
InChIKeyALPQGEPNAOTGQX-GUYCJALGSA-O
XLogP-0.78
TPSA72.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.43
LogP ≤ 5-0.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-N-cyclopropyl-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(2R)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N-(methylcarbamoyl)propanamide
CID 9368007
(2R)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N-(4-fluorophenyl)propanamide
CID 9357190
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(methylamino)piperidin-1-yl]methanone
CID 93326736
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
[(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
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(ethylamino)piperidin-1-yl]methanone
CID 60818054
1-[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]-3-phenylurea
CID 55831982
[(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 (2S)-N-cyclopropyl-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]propanamide?
The IUPAC name of (2S)-N-cyclopropyl-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]propanamide (CID 8710984) is (2S)-N-cyclopropyl-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]propanamide.
What is the SMILES notation for (2S)-N-cyclopropyl-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]propanamide?
The canonical SMILES for (2S)-N-cyclopropyl-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]propanamide is C[C@@H](C(=O)NC1CC1)[NH+]1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1.
What is the InChIKey of (2S)-N-cyclopropyl-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]propanamide?
The InChIKey is ALPQGEPNAOTGQX-GUYCJALGSA-O. The full InChI is InChI=1S/C19H25N3O4/c1-13(18(23)20-14-6-7-14)21-8-10-22(11-9-21)19(24)17-12-25-15-4-2-3-5-16(15)26-17/h2-5,13-14,17H,6-12H2,1H3,(H,20,23)/p+1/t13-,17-/m0/s1.
What are the key properties of (2S)-N-cyclopropyl-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]propanamide?
(2S)-N-cyclopropyl-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]propanamide has a molecular weight of 360.43 g/mol, XLogP of -0.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclopropyl-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]propanamide is sourced from PubChem (CID 8710984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).