N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide

C19H24N5O3+ — CID 8595426

IUPACN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide
SMILESO=C(C[NH+]1CCN(c2ncccn2)CC1)NC[C@H]1COc2ccccc2O1
InChIInChI=1S/C19H23N5O3/c25-18(22-12-15-14-26-16-4-1-2-5-17(16)27-15)13-23-8-10-24(11-9-23)19-20-6-3-7-21-19/h1-7,15H,8-14H2,(H,22,25)/p+1/t15-/m0/s1
InChIKeyVSSUVVCWTVMGMG-HNNXBMFYSA-O
MW370.43 g/mol
LogP-0.86
Rot. Bonds5

About N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide (PubChem CID 8595426) has the molecular formula C19H24N5O3+ and a molecular weight of 370.43 g/mol. Its IUPAC name is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide.

Molecular Properties

Compound NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide
PubChem CID8595426
Molecular FormulaC19H24N5O3+
Molecular Weight370.43 g/mol
Exact Mass370.19
IUPAC NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide
SMILESO=C(C[NH+]1CCN(c2ncccn2)CC1)NC[C@H]1COc2ccccc2O1
InChIInChI=1S/C19H23N5O3/c25-18(22-12-15-14-26-16-4-1-2-5-17(16)27-15)13-23-8-10-24(11-9-23)19-20-6-3-7-21-19/h1-7,15H,8-14H2,(H,22,25)/p+1/t15-/m0/s1
InChIKeyVSSUVVCWTVMGMG-HNNXBMFYSA-O
XLogP-0.86
TPSA81.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 5-0.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-piperidin-1-ium-1-ylacetamide
CID 4051778
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 42924620
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-morpholin-4-ium-4-ylacetamide
CID 4051777
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 7334544
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyridine-2-carboxamide
CID 47005050
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N'-pyridin-2-yloxamide
CID 7097724
3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 1251106
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] pyridine-2-carboxylate
CID 18171369
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]acetamide
CID 18136692
3-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propanamide;hydrochloride
CID 119266203
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(methylamino)acetamide
CID 60686684
N-[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]-2-phenylacetamide
CID 41088932

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide?
The IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide (CID 8595426) is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide.
What is the SMILES notation for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide?
The canonical SMILES for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide is O=C(C[NH+]1CCN(c2ncccn2)CC1)NC[C@H]1COc2ccccc2O1.
What is the InChIKey of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide?
The InChIKey is VSSUVVCWTVMGMG-HNNXBMFYSA-O. The full InChI is InChI=1S/C19H23N5O3/c25-18(22-12-15-14-26-16-4-1-2-5-17(16)27-15)13-23-8-10-24(11-9-23)19-20-6-3-7-21-19/h1-7,15H,8-14H2,(H,22,25)/p+1/t15-/m0/s1.
What are the key properties of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide?
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide has a molecular weight of 370.43 g/mol, XLogP of -0.86, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide is sourced from PubChem (CID 8595426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).