[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(3-ethoxy-4-methoxyphenyl)methanone

C23H28N2O5 — CID 31362194

IUPAC[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(3-ethoxy-4-methoxyphenyl)methanone
SMILESCCOc1cc(C(=O)N2CCN(Cc3ccc4c(c3)OCCO4)CC2)ccc1OC
InChIInChI=1S/C23H28N2O5/c1-3-28-22-15-18(5-7-19(22)27-2)23(26)25-10-8-24(9-11-25)16-17-4-6-20-21(14-17)30-13-12-29-20/h4-7,14-15H,3,8-13,16H2,1-2H3
InChIKeyVLYRVHYOJQZLKP-UHFFFAOYSA-N
MW412.49 g/mol
LogP2.82
Rot. Bonds6

About [4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(3-ethoxy-4-methoxyphenyl)methanone

[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(3-ethoxy-4-methoxyphenyl)methanone (PubChem CID 31362194) has the molecular formula C23H28N2O5 and a molecular weight of 412.49 g/mol. Its IUPAC name is [4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(3-ethoxy-4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(3-ethoxy-4-methoxyphenyl)methanone
PubChem CID31362194
Molecular FormulaC23H28N2O5
Molecular Weight412.49 g/mol
Exact Mass412.20
IUPAC Name[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(3-ethoxy-4-methoxyphenyl)methanone
SMILESCCOc1cc(C(=O)N2CCN(Cc3ccc4c(c3)OCCO4)CC2)ccc1OC
InChIInChI=1S/C23H28N2O5/c1-3-28-22-15-18(5-7-19(22)27-2)23(26)25-10-8-24(9-11-25)16-17-4-6-20-21(14-17)30-13-12-29-20/h4-7,14-15H,3,8-13,16H2,1-2H3
InChIKeyVLYRVHYOJQZLKP-UHFFFAOYSA-N
XLogP2.82
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(3,5-dimethoxy-4-methylphenyl)methanone
CID 31362141
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[4-(difluoromethoxy)-3-ethoxyphenyl]methanone
CID 19293193
[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 31361933
(3,4-dimethoxyphenyl)-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]methanone
CID 1015165
[4-[[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 32641638
(3-ethoxy-4-methoxyphenyl)-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]methanone
CID 86908243
(3,4-diethoxyphenyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19323344
(3,4-dimethoxyphenyl)-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1074824
(3,4-dimethoxyphenyl)-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methanone
CID 9109670
(4-bromo-3,5-dimethoxyphenyl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 31332615
[3,5-bis(trifluoromethyl)phenyl]-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]methanone
CID 31362166
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[4-methoxy-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone
CID 5030338

Frequently Asked Questions

What is the IUPAC name of [4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(3-ethoxy-4-methoxyphenyl)methanone?
The IUPAC name of [4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(3-ethoxy-4-methoxyphenyl)methanone (CID 31362194) is [4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(3-ethoxy-4-methoxyphenyl)methanone.
What is the SMILES notation for [4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(3-ethoxy-4-methoxyphenyl)methanone?
The canonical SMILES for [4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(3-ethoxy-4-methoxyphenyl)methanone is CCOc1cc(C(=O)N2CCN(Cc3ccc4c(c3)OCCO4)CC2)ccc1OC.
What is the InChIKey of [4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(3-ethoxy-4-methoxyphenyl)methanone?
The InChIKey is VLYRVHYOJQZLKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5/c1-3-28-22-15-18(5-7-19(22)27-2)23(26)25-10-8-24(9-11-25)16-17-4-6-20-21(14-17)30-13-12-29-20/h4-7,14-15H,3,8-13,16H2,1-2H3.
What are the key properties of [4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(3-ethoxy-4-methoxyphenyl)methanone?
[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(3-ethoxy-4-methoxyphenyl)methanone has a molecular weight of 412.49 g/mol, XLogP of 2.82, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(3-ethoxy-4-methoxyphenyl)methanone is sourced from PubChem (CID 31362194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).