N-[2-[4-[(2R)-2-phenoxypropanoyl]piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide

C23H27N3O5 — CID 29199915

IUPACN-[2-[4-[(2R)-2-phenoxypropanoyl]piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide
SMILESC[C@@H](Oc1ccccc1)C(=O)N1CCN(CCNC(=O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C23H27N3O5/c1-17(31-19-5-3-2-4-6-19)23(28)26-13-11-25(12-14-26)10-9-24-22(27)18-7-8-20-21(15-18)30-16-29-20/h2-8,15,17H,9-14,16H2,1H3,(H,24,27)/t17-/m1/s1
InChIKeyGWXDZAYHXLBWDF-QGZVFWFLSA-N
MW425.49 g/mol
LogP1.76
Rot. Bonds7

About N-[2-[4-[(2R)-2-phenoxypropanoyl]piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide

N-[2-[4-[(2R)-2-phenoxypropanoyl]piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 29199915) has the molecular formula C23H27N3O5 and a molecular weight of 425.49 g/mol. Its IUPAC name is N-[2-[4-[(2R)-2-phenoxypropanoyl]piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[4-[(2R)-2-phenoxypropanoyl]piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID29199915
Molecular FormulaC23H27N3O5
Molecular Weight425.49 g/mol
Exact Mass425.20
IUPAC NameN-[2-[4-[(2R)-2-phenoxypropanoyl]piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide
SMILESC[C@@H](Oc1ccccc1)C(=O)N1CCN(CCNC(=O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C23H27N3O5/c1-17(31-19-5-3-2-4-6-19)23(28)26-13-11-25(12-14-26)10-9-24-22(27)18-7-8-20-21(15-18)30-16-29-20/h2-8,15,17H,9-14,16H2,1H3,(H,24,27)/t17-/m1/s1
InChIKeyGWXDZAYHXLBWDF-QGZVFWFLSA-N
XLogP1.76
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 42266252
N-[[3-methyl-7-[(2R)-2-phenoxypropanoyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 42171867
N-[2-[4-(2-methoxybenzoyl)piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 41133523
N-[2-[4-[2-(2-methylphenoxy)acetyl]piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide;hydrochloride
CID 44962346
2-(1,3-benzodioxol-5-yloxy)-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 45147871
N-[2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide;dihydrochloride
CID 139726497
N-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide;dihydrochloride
CID 139726480
N-[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide;hydrochloride
CID 18571746
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-fluorophenoxy)propan-1-one
CID 43818915
N-[2-(2,3-dihydroindol-1-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 73052052
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-1,3-benzodioxole-5-carboxamide
CID 42224330
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propan-1-one
CID 133265374

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(2R)-2-phenoxypropanoyl]piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-[4-[(2R)-2-phenoxypropanoyl]piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide (CID 29199915) is N-[2-[4-[(2R)-2-phenoxypropanoyl]piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-[4-[(2R)-2-phenoxypropanoyl]piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-[4-[(2R)-2-phenoxypropanoyl]piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide is C[C@@H](Oc1ccccc1)C(=O)N1CCN(CCNC(=O)c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of N-[2-[4-[(2R)-2-phenoxypropanoyl]piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is GWXDZAYHXLBWDF-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H27N3O5/c1-17(31-19-5-3-2-4-6-19)23(28)26-13-11-25(12-14-26)10-9-24-22(27)18-7-8-20-21(15-18)30-16-29-20/h2-8,15,17H,9-14,16H2,1H3,(H,24,27)/t17-/m1/s1.
What are the key properties of N-[2-[4-[(2R)-2-phenoxypropanoyl]piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide?
N-[2-[4-[(2R)-2-phenoxypropanoyl]piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 425.49 g/mol, XLogP of 1.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(2R)-2-phenoxypropanoyl]piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 29199915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).