N-[2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide

C23H23N3O7 — CID 30826949

IUPACN-[2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NCC(=O)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C23H23N3O7/c27-21(12-24-22(28)15-5-6-17-19(11-15)32-14-31-17)25-7-9-26(10-8-25)23(29)20-13-30-16-3-1-2-4-18(16)33-20/h1-6,11,20H,7-10,12-14H2,(H,24,28)/t20-/m1/s1
InChIKeyKDNQDPKKTZQHSY-HXUWFJFHSA-N
MW453.45 g/mol
LogP0.66
Rot. Bonds4

About N-[2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide

N-[2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 30826949) has the molecular formula C23H23N3O7 and a molecular weight of 453.45 g/mol. Its IUPAC name is N-[2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID30826949
Molecular FormulaC23H23N3O7
Molecular Weight453.45 g/mol
Exact Mass453.15
IUPAC NameN-[2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NCC(=O)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C23H23N3O7/c27-21(12-24-22(28)15-5-6-17-19(11-15)32-14-31-17)25-7-9-26(10-8-25)23(29)20-13-30-16-3-1-2-4-18(16)33-20/h1-6,11,20H,7-10,12-14H2,(H,24,28)/t20-/m1/s1
InChIKeyKDNQDPKKTZQHSY-HXUWFJFHSA-N
XLogP0.66
TPSA106.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.45
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 1076416
1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-phenylethanone
CID 166185312
N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 7494515
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778831
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778829
methyl 4-[2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-oxoethoxy]-3-methoxybenzoate
CID 55326116
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]ethanone
CID 55313017
N-[(2R)-1-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 31192815
N-[(2S)-1-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 31192819
2-cyclohexyl-1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]ethanone
CID 51150219
[4-(4-bromobenzoyl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
CID 43010611
1-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-(2,6-dimethylphenoxy)ethanone
CID 40899690

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (CID 30826949) is N-[2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide is O=C(NCC(=O)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is KDNQDPKKTZQHSY-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H23N3O7/c27-21(12-24-22(28)15-5-6-17-19(11-15)32-14-31-17)25-7-9-26(10-8-25)23(29)20-13-30-16-3-1-2-4-18(16)33-20/h1-6,11,20H,7-10,12-14H2,(H,24,28)/t20-/m1/s1.
What are the key properties of N-[2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
N-[2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 453.45 g/mol, XLogP of 0.66, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 30826949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).