(2S)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N-propan-2-ylpropanamide

C19H28N3O4+ — CID 9348892

IUPAC(2S)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)[C@H](C)[NH+]1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1
InChIInChI=1S/C19H27N3O4/c1-13(2)20-18(23)14(3)21-8-10-22(11-9-21)19(24)17-12-25-15-6-4-5-7-16(15)26-17/h4-7,13-14,17H,8-12H2,1-3H3,(H,20,23)/p+1/t14-,17+/m0/s1
InChIKeyDQECISGWLPTTTE-WMLDXEAASA-O
MW362.45 g/mol
LogP-0.53
Rot. Bonds4

About (2S)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N-propan-2-ylpropanamide

(2S)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N-propan-2-ylpropanamide (PubChem CID 9348892) has the molecular formula C19H28N3O4+ and a molecular weight of 362.45 g/mol. Its IUPAC name is (2S)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N-propan-2-ylpropanamide
PubChem CID9348892
Molecular FormulaC19H28N3O4+
Molecular Weight362.45 g/mol
Exact Mass362.21
IUPAC Name(2S)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)[C@H](C)[NH+]1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1
InChIInChI=1S/C19H27N3O4/c1-13(2)20-18(23)14(3)21-8-10-22(11-9-21)19(24)17-12-25-15-6-4-5-7-16(15)26-17/h4-7,13-14,17H,8-12H2,1-3H3,(H,20,23)/p+1/t14-,17+/m0/s1
InChIKeyDQECISGWLPTTTE-WMLDXEAASA-O
XLogP-0.53
TPSA72.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 5-0.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(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
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
[(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-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N,N-di(propan-2-yl)acetamide
CID 9104009
(2R)-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-[(1S)-1-phenylethyl]propanamide
CID 30924380
[(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]-[4-[(2R)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]piperazin-4-ium-1-yl]methanone
CID 9451608
methyl N-[(2S)-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]propanoyl]carbamate
CID 8687776

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N-propan-2-ylpropanamide?
The IUPAC name of (2S)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N-propan-2-ylpropanamide (CID 9348892) is (2S)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N-propan-2-ylpropanamide.
What is the SMILES notation for (2S)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N-propan-2-ylpropanamide?
The canonical SMILES for (2S)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N-propan-2-ylpropanamide is CC(C)NC(=O)[C@H](C)[NH+]1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1.
What is the InChIKey of (2S)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N-propan-2-ylpropanamide?
The InChIKey is DQECISGWLPTTTE-WMLDXEAASA-O. The full InChI is InChI=1S/C19H27N3O4/c1-13(2)20-18(23)14(3)21-8-10-22(11-9-21)19(24)17-12-25-15-6-4-5-7-16(15)26-17/h4-7,13-14,17H,8-12H2,1-3H3,(H,20,23)/p+1/t14-,17+/m0/s1.
What are the key properties of (2S)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N-propan-2-ylpropanamide?
(2S)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N-propan-2-ylpropanamide has a molecular weight of 362.45 g/mol, XLogP of -0.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N-propan-2-ylpropanamide is sourced from PubChem (CID 9348892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).