N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperidin-2-yl]acetamide

C24H28N6O3 — CID 22487804

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperidin-2-yl]acetamide
SMILESCc1cc(N2CCCCC2CC(=O)NCc2ccc3c(c2)OCCO3)nc(-n2ccnc2)n1
InChIInChI=1S/C24H28N6O3/c1-17-12-22(28-24(27-17)29-9-7-25-16-29)30-8-3-2-4-19(30)14-23(31)26-15-18-5-6-20-21(13-18)33-11-10-32-20/h5-7,9,12-13,16,19H,2-4,8,10-11,14-15H2,1H3,(H,26,31)
InChIKeyRGISMJBUXZWMLF-UHFFFAOYSA-N
MW448.53 g/mol
LogP2.81
Rot. Bonds6

About N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperidin-2-yl]acetamide

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperidin-2-yl]acetamide (PubChem CID 22487804) has the molecular formula C24H28N6O3 and a molecular weight of 448.53 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperidin-2-yl]acetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperidin-2-yl]acetamide
PubChem CID22487804
Molecular FormulaC24H28N6O3
Molecular Weight448.53 g/mol
Exact Mass448.22
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperidin-2-yl]acetamide
SMILESCc1cc(N2CCCCC2CC(=O)NCc2ccc3c(c2)OCCO3)nc(-n2ccnc2)n1
InChIInChI=1S/C24H28N6O3/c1-17-12-22(28-24(27-17)29-9-7-25-16-29)30-8-3-2-4-19(30)14-23(31)26-15-18-5-6-20-21(13-18)33-11-10-32-20/h5-7,9,12-13,16,19H,2-4,8,10-11,14-15H2,1H3,(H,26,31)
InChIKeyRGISMJBUXZWMLF-UHFFFAOYSA-N
XLogP2.81
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]acetamide
CID 22488239
N-[2-[4-(aminomethyl)phenyl]ethyl]-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperidin-2-yl]acetamide
CID 174355337
N-[(2,4-dichlorophenyl)methyl]-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperidin-2-yl]acetamide
CID 54171488
2-methoxyethyl 3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxylate
CID 22560571
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-methylpiperazin-2-yl]acetamide
CID 22488841
methyl 3-[2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate
CID 22488199
N-(2-cyclohex-2-en-1-ylethyl)-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperidin-2-yl]acetamide
CID 174356290
2-[1-[2-(2-imidazol-1-ylethyl)-6-methylpyrimidin-4-yl]piperidin-2-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 69347703
2-(azepan-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)acetamide
CID 174422323
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-methylsulfonylpiperazin-2-yl]acetamide
CID 22488911
2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperidin-2-yl]-N-[1-(4-methoxyphenyl)ethyl]acetamide
CID 69349281
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-(oxomethylidene)piperazine-2-carboxamide
CID 174424946

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperidin-2-yl]acetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperidin-2-yl]acetamide (CID 22487804) is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperidin-2-yl]acetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperidin-2-yl]acetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperidin-2-yl]acetamide is Cc1cc(N2CCCCC2CC(=O)NCc2ccc3c(c2)OCCO3)nc(-n2ccnc2)n1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperidin-2-yl]acetamide?
The InChIKey is RGISMJBUXZWMLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O3/c1-17-12-22(28-24(27-17)29-9-7-25-16-29)30-8-3-2-4-19(30)14-23(31)26-15-18-5-6-20-21(13-18)33-11-10-32-20/h5-7,9,12-13,16,19H,2-4,8,10-11,14-15H2,1H3,(H,26,31).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperidin-2-yl]acetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperidin-2-yl]acetamide has a molecular weight of 448.53 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperidin-2-yl]acetamide is sourced from PubChem (CID 22487804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).