N-(1,3-benzodioxol-5-ylmethyl)-3-(2-imidazol-1-ylpyrimidin-4-yl)-4-methoxybenzamide

C23H19N5O4 — CID 57093321

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-(2-imidazol-1-ylpyrimidin-4-yl)-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1-c1ccnc(-n2ccnc2)n1
InChIInChI=1S/C23H19N5O4/c1-30-19-5-3-16(22(29)26-12-15-2-4-20-21(10-15)32-14-31-20)11-17(19)18-6-7-25-23(27-18)28-9-8-24-13-28/h2-11,13H,12,14H2,1H3,(H,26,29)
InChIKeyZOUXMQJXUZZLNJ-UHFFFAOYSA-N
MW429.44 g/mol
LogP3.00
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-3-(2-imidazol-1-ylpyrimidin-4-yl)-4-methoxybenzamide

N-(1,3-benzodioxol-5-ylmethyl)-3-(2-imidazol-1-ylpyrimidin-4-yl)-4-methoxybenzamide (PubChem CID 57093321) has the molecular formula C23H19N5O4 and a molecular weight of 429.44 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-(2-imidazol-1-ylpyrimidin-4-yl)-4-methoxybenzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-(2-imidazol-1-ylpyrimidin-4-yl)-4-methoxybenzamide
PubChem CID57093321
Molecular FormulaC23H19N5O4
Molecular Weight429.44 g/mol
Exact Mass429.14
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-(2-imidazol-1-ylpyrimidin-4-yl)-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1-c1ccnc(-n2ccnc2)n1
InChIInChI=1S/C23H19N5O4/c1-30-19-5-3-16(22(29)26-12-15-2-4-20-21(10-15)32-14-31-20)11-17(19)18-6-7-25-23(27-18)28-9-8-24-13-28/h2-11,13H,12,14H2,1H3,(H,26,29)
InChIKeyZOUXMQJXUZZLNJ-UHFFFAOYSA-N
XLogP3.00
TPSA100.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.44
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethoxybenzamide
CID 670515
1-N-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-3-N-(2-methoxyethyl)benzene-1,3-dicarboxamide
CID 10110663
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-imidazol-1-ylpyridine-3-carboxamide
CID 134001794
N-(1,3-benzodioxol-5-ylmethyl)-2-imidazol-1-yl-5-(4-methoxyphenyl)pyrimidin-4-amine;hydrochloride
CID 22402342
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3,4-dimethoxybenzamide
CID 110780516
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethylbenzamide
CID 670710
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(2-imidazol-1-ylpyrimidin-4-yl)-1-(4-methoxybenzoyl)piperazin-2-yl]acetamide
CID 22560460
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-methoxy-4-methylbenzamide
CID 27761365
N-(1,3-benzodioxol-5-ylmethyl)pyridine-4-carboxamide
CID 2089022
N-(1,3-benzodioxol-5-ylmethyl)-3-bromo-4-hydroxy-5-methoxybenzamide
CID 17472841
N-[(5-ethyl-2-methoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 110793911
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

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-(2-imidazol-1-ylpyrimidin-4-yl)-4-methoxybenzamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-(2-imidazol-1-ylpyrimidin-4-yl)-4-methoxybenzamide (CID 57093321) is N-(1,3-benzodioxol-5-ylmethyl)-3-(2-imidazol-1-ylpyrimidin-4-yl)-4-methoxybenzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-(2-imidazol-1-ylpyrimidin-4-yl)-4-methoxybenzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-(2-imidazol-1-ylpyrimidin-4-yl)-4-methoxybenzamide is COc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1-c1ccnc(-n2ccnc2)n1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-(2-imidazol-1-ylpyrimidin-4-yl)-4-methoxybenzamide?
The InChIKey is ZOUXMQJXUZZLNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O4/c1-30-19-5-3-16(22(29)26-12-15-2-4-20-21(10-15)32-14-31-20)11-17(19)18-6-7-25-23(27-18)28-9-8-24-13-28/h2-11,13H,12,14H2,1H3,(H,26,29).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-(2-imidazol-1-ylpyrimidin-4-yl)-4-methoxybenzamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-(2-imidazol-1-ylpyrimidin-4-yl)-4-methoxybenzamide has a molecular weight of 429.44 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-(2-imidazol-1-ylpyrimidin-4-yl)-4-methoxybenzamide is sourced from PubChem (CID 57093321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).