3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one

C22H27N3O4 — CID 109029504

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
SMILESCOc1ccccc1N1CCN(C(=O)CCNc2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C22H27N3O4/c1-27-19-5-3-2-4-18(19)24-10-12-25(13-11-24)22(26)8-9-23-17-6-7-20-21(16-17)29-15-14-28-20/h2-7,16,23H,8-15H2,1H3
InChIKeyWNLDQAKXXQHBHD-UHFFFAOYSA-N
MW397.48 g/mol
LogP2.62
Rot. Bonds6

About 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one

3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one (PubChem CID 109029504) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
PubChem CID109029504
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
SMILESCOc1ccccc1N1CCN(C(=O)CCNc2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C22H27N3O4/c1-27-19-5-3-2-4-18(19)24-10-12-25(13-11-24)22(26)8-9-23-17-6-7-20-21(16-17)29-15-14-28-20/h2-7,16,23H,8-15H2,1H3
InChIKeyWNLDQAKXXQHBHD-UHFFFAOYSA-N
XLogP2.62
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-(3-acetylanilino)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 109029494
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 9336093
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(4-propan-2-yloxyanilino)propan-1-one
CID 109029490
4-[[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]amino]benzonitrile
CID 109029510
3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 109030478
3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-pyrrolidin-1-ylpropan-1-one
CID 109013384
3-(2,6-dimethylanilino)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 109029461
3-(2-methoxy-5-methylanilino)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 47877476
3-(2-ethylanilino)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 109029463
2-(3-fluoroanilino)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 109004179
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(3-methylbutylamino)propan-1-one
CID 109029444
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(2-morpholin-4-ylethylamino)propan-1-one
CID 109016734

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one (CID 109029504) is 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one is COc1ccccc1N1CCN(C(=O)CCNc2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one?
The InChIKey is WNLDQAKXXQHBHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-27-19-5-3-2-4-18(19)24-10-12-25(13-11-24)22(26)8-9-23-17-6-7-20-21(16-17)29-15-14-28-20/h2-7,16,23H,8-15H2,1H3.
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one?
3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one has a molecular weight of 397.48 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 109029504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).