(3S)-N-methyl-N-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C24H30N3O4+ — CID 9167076

IUPAC(3S)-N-methyl-N-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCc1cccc(C[NH+]2CCN(C(=O)CN(C)C(=O)[C@@H]3COc4ccccc4O3)CC2)c1
InChIInChI=1S/C24H29N3O4/c1-18-6-5-7-19(14-18)15-26-10-12-27(13-11-26)23(28)16-25(2)24(29)22-17-30-20-8-3-4-9-21(20)31-22/h3-9,14,22H,10-13,15-17H2,1-2H3/p+1/t22-/m0/s1
InChIKeySSUBYFALBOHNJC-QFIPXVFZSA-O
MW424.52 g/mol
LogP0.52
Rot. Bonds5

About (3S)-N-methyl-N-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3S)-N-methyl-N-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 9167076) has the molecular formula C24H30N3O4+ and a molecular weight of 424.52 g/mol. Its IUPAC name is (3S)-N-methyl-N-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-methyl-N-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID9167076
Molecular FormulaC24H30N3O4+
Molecular Weight424.52 g/mol
Exact Mass424.22
IUPAC Name(3S)-N-methyl-N-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCc1cccc(C[NH+]2CCN(C(=O)CN(C)C(=O)[C@@H]3COc4ccccc4O3)CC2)c1
InChIInChI=1S/C24H29N3O4/c1-18-6-5-7-19(14-18)15-26-10-12-27(13-11-26)23(28)16-25(2)24(29)22-17-30-20-8-3-4-9-21(20)31-22/h3-9,14,22H,10-13,15-17H2,1-2H3/p+1/t22-/m0/s1
InChIKeySSUBYFALBOHNJC-QFIPXVFZSA-O
XLogP0.52
TPSA63.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-N-methyl-N-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide with MolForge

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Related Compounds

2-chloro-1-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]ethanone
CID 2454964
4-ethyl-N-methyl-N-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]benzenesulfonamide
CID 9237931
N-ethyl-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 134057912
N,2,5-trimethyl-N-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]benzenesulfonamide
CID 9167772
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]prop-2-en-1-one
CID 9105645
N-methyl-N-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]thiophene-2-sulfonamide
CID 9167729
(3R)-N-[(3-fluorophenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9094456
2-(4-methylphenoxy)-1-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]ethanone
CID 4743854
(3R)-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2672698
N-[(1R)-3-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-3-oxo-1-phenylpropyl]acetamide
CID 9105902
(3R)-N-[(3-methoxyphenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 8960536
2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N-(3,5-dimethylphenyl)acetamide
CID 9368358

Frequently Asked Questions

What is the IUPAC name of (3S)-N-methyl-N-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3S)-N-methyl-N-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 9167076) is (3S)-N-methyl-N-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3S)-N-methyl-N-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3S)-N-methyl-N-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is Cc1cccc(C[NH+]2CCN(C(=O)CN(C)C(=O)[C@@H]3COc4ccccc4O3)CC2)c1.
What is the InChIKey of (3S)-N-methyl-N-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is SSUBYFALBOHNJC-QFIPXVFZSA-O. The full InChI is InChI=1S/C24H29N3O4/c1-18-6-5-7-19(14-18)15-26-10-12-27(13-11-26)23(28)16-25(2)24(29)22-17-30-20-8-3-4-9-21(20)31-22/h3-9,14,22H,10-13,15-17H2,1-2H3/p+1/t22-/m0/s1.
What are the key properties of (3S)-N-methyl-N-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3S)-N-methyl-N-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 424.52 g/mol, XLogP of 0.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-methyl-N-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 9167076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).