[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(3,4-dimethoxy-5-prop-2-enylbenzoyl)piperazin-1-yl]methanone

C25H28N2O6 — CID 31957121

IUPAC[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(3,4-dimethoxy-5-prop-2-enylbenzoyl)piperazin-1-yl]methanone
SMILESC=CCc1cc(C(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)cc(OC)c1OC
InChIInChI=1S/C25H28N2O6/c1-4-7-17-14-18(15-21(30-2)23(17)31-3)24(28)26-10-12-27(13-11-26)25(29)22-16-32-19-8-5-6-9-20(19)33-22/h4-6,8-9,14-15,22H,1,7,10-13,16H2,2-3H3/t22-/m0/s1
InChIKeyHSSWLMIDMQXZFG-QFIPXVFZSA-N
MW452.51 g/mol
LogP2.56
Rot. Bonds6

About [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(3,4-dimethoxy-5-prop-2-enylbenzoyl)piperazin-1-yl]methanone

[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(3,4-dimethoxy-5-prop-2-enylbenzoyl)piperazin-1-yl]methanone (PubChem CID 31957121) has the molecular formula C25H28N2O6 and a molecular weight of 452.51 g/mol. Its IUPAC name is [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(3,4-dimethoxy-5-prop-2-enylbenzoyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(3,4-dimethoxy-5-prop-2-enylbenzoyl)piperazin-1-yl]methanone
PubChem CID31957121
Molecular FormulaC25H28N2O6
Molecular Weight452.51 g/mol
Exact Mass452.19
IUPAC Name[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(3,4-dimethoxy-5-prop-2-enylbenzoyl)piperazin-1-yl]methanone
SMILESC=CCc1cc(C(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)cc(OC)c1OC
InChIInChI=1S/C25H28N2O6/c1-4-7-17-14-18(15-21(30-2)23(17)31-3)24(28)26-10-12-27(13-11-26)25(29)22-16-32-19-8-5-6-9-20(19)33-22/h4-6,8-9,14-15,22H,1,7,10-13,16H2,2-3H3/t22-/m0/s1
InChIKeyHSSWLMIDMQXZFG-QFIPXVFZSA-N
XLogP2.56
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2,3-dihydro-1,4-benzoxazin-4-yl-(3,4-dimethoxy-5-prop-2-enylphenyl)methanone
CID 43062738
(3,4-dimethoxy-5-prop-2-enylphenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119562615
(3,4-dimethoxy-5-prop-2-enylphenyl)-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119562614
1-[4-[4-(3,4-dimethoxy-5-prop-2-enylbenzoyl)piperazin-1-yl]phenyl]ethanone
CID 27009194
methyl 4-[2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-oxoethoxy]-3-methoxybenzoate
CID 55326116
ethyl 4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazine-1-carboxylate
CID 756603
[4-(4-bromobenzoyl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
CID 43010611
[4-(cyclopropylmethylamino)piperidin-1-yl]-(3,4-dimethoxy-5-prop-2-enylphenyl)methanone
CID 119624177
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(3-fluorobenzoyl)piperazin-1-yl]methanone
CID 41130628
3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carbonyl]-N,N-diethylbenzenesulfonamide
CID 42906998
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]methanone
CID 51231675
N-(3,4-dihydro-2H-chromen-3-ylmethyl)-3,4-dimethoxy-5-prop-2-enylbenzamide
CID 51266896

Frequently Asked Questions

What is the IUPAC name of [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(3,4-dimethoxy-5-prop-2-enylbenzoyl)piperazin-1-yl]methanone?
The IUPAC name of [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(3,4-dimethoxy-5-prop-2-enylbenzoyl)piperazin-1-yl]methanone (CID 31957121) is [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(3,4-dimethoxy-5-prop-2-enylbenzoyl)piperazin-1-yl]methanone.
What is the SMILES notation for [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(3,4-dimethoxy-5-prop-2-enylbenzoyl)piperazin-1-yl]methanone?
The canonical SMILES for [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(3,4-dimethoxy-5-prop-2-enylbenzoyl)piperazin-1-yl]methanone is C=CCc1cc(C(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)cc(OC)c1OC.
What is the InChIKey of [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(3,4-dimethoxy-5-prop-2-enylbenzoyl)piperazin-1-yl]methanone?
The InChIKey is HSSWLMIDMQXZFG-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H28N2O6/c1-4-7-17-14-18(15-21(30-2)23(17)31-3)24(28)26-10-12-27(13-11-26)25(29)22-16-32-19-8-5-6-9-20(19)33-22/h4-6,8-9,14-15,22H,1,7,10-13,16H2,2-3H3/t22-/m0/s1.
What are the key properties of [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(3,4-dimethoxy-5-prop-2-enylbenzoyl)piperazin-1-yl]methanone?
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(3,4-dimethoxy-5-prop-2-enylbenzoyl)piperazin-1-yl]methanone has a molecular weight of 452.51 g/mol, XLogP of 2.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(3,4-dimethoxy-5-prop-2-enylbenzoyl)piperazin-1-yl]methanone is sourced from PubChem (CID 31957121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).