N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide

C20H26N5O3+ — CID 9346851

IUPACN-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide
SMILESC[C@@H](NC(=O)C[NH+]1CCN(c2ncccn2)CC1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H25N5O3/c1-15(16-3-4-17-18(13-16)28-12-11-27-17)23-19(26)14-24-7-9-25(10-8-24)20-21-5-2-6-22-20/h2-6,13,15H,7-12,14H2,1H3,(H,23,26)/p+1/t15-/m1/s1
InChIKeyMVTBBFOMRCELRC-OAHLLOKOSA-O
MW384.46 g/mol
LogP-0.17
Rot. Bonds5

About N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide

N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide (PubChem CID 9346851) has the molecular formula C20H26N5O3+ and a molecular weight of 384.46 g/mol. Its IUPAC name is N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide.

Molecular Properties

Compound NameN-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide
PubChem CID9346851
Molecular FormulaC20H26N5O3+
Molecular Weight384.46 g/mol
Exact Mass384.20
IUPAC NameN-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide
SMILESC[C@@H](NC(=O)C[NH+]1CCN(c2ncccn2)CC1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H25N5O3/c1-15(16-3-4-17-18(13-16)28-12-11-27-17)23-19(26)14-24-7-9-25(10-8-24)20-21-5-2-6-22-20/h2-6,13,15H,7-12,14H2,1H3,(H,23,26)/p+1/t15-/m1/s1
InChIKeyMVTBBFOMRCELRC-OAHLLOKOSA-O
XLogP-0.17
TPSA81.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1S)-1-(4-chlorophenyl)ethyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8542425
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(4-methylpiperidin-1-ium-1-yl)acetamide
CID 8557758
N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8687242
2-(azocan-1-ium-1-yl)-N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]acetamide
CID 8583610
N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-piperidin-1-ium-1-ylacetamide
CID 8894563
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetic acid
CID 97188439
2-[4-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazin-1-yl]pyrimidine
CID 118902935
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]pyridine-2-carboxamide
CID 18158025
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-pyrrolidin-1-ylpyridine-3-carboxamide
CID 134025205
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea
CID 51083675
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(prop-2-enylamino)acetamide
CID 20994890
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(prop-2-enylamino)acetamide
CID 51653519

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide?
The IUPAC name of N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide (CID 9346851) is N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide.
What is the SMILES notation for N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide?
The canonical SMILES for N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide is C[C@@H](NC(=O)C[NH+]1CCN(c2ncccn2)CC1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide?
The InChIKey is MVTBBFOMRCELRC-OAHLLOKOSA-O. The full InChI is InChI=1S/C20H25N5O3/c1-15(16-3-4-17-18(13-16)28-12-11-27-17)23-19(26)14-24-7-9-25(10-8-24)20-21-5-2-6-22-20/h2-6,13,15H,7-12,14H2,1H3,(H,23,26)/p+1/t15-/m1/s1.
What are the key properties of N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide?
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide has a molecular weight of 384.46 g/mol, XLogP of -0.17, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide is sourced from PubChem (CID 9346851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).