1-(1-acetylpiperidin-4-yl)-N-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylimidazole-4-carboxamide

C21H26N4O4 — CID 53181632

IUPAC1-(1-acetylpiperidin-4-yl)-N-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylimidazole-4-carboxamide
SMILESCC(=O)N1CCC(n2c(C)nc(C(=O)NCc3ccc4c(c3)OCO4)c2C)CC1
InChIInChI=1S/C21H26N4O4/c1-13-20(21(27)22-11-16-4-5-18-19(10-16)29-12-28-18)23-14(2)25(13)17-6-8-24(9-7-17)15(3)26/h4-5,10,17H,6-9,11-12H2,1-3H3,(H,22,27)
InChIKeyDOORGBYWNFJHTM-UHFFFAOYSA-N
MW398.46 g/mol
LogP2.34
Rot. Bonds4

About 1-(1-acetylpiperidin-4-yl)-N-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylimidazole-4-carboxamide

1-(1-acetylpiperidin-4-yl)-N-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylimidazole-4-carboxamide (PubChem CID 53181632) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is 1-(1-acetylpiperidin-4-yl)-N-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylimidazole-4-carboxamide.

Molecular Properties

Compound Name1-(1-acetylpiperidin-4-yl)-N-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylimidazole-4-carboxamide
PubChem CID53181632
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Name1-(1-acetylpiperidin-4-yl)-N-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylimidazole-4-carboxamide
SMILESCC(=O)N1CCC(n2c(C)nc(C(=O)NCc3ccc4c(c3)OCO4)c2C)CC1
InChIInChI=1S/C21H26N4O4/c1-13-20(21(27)22-11-16-4-5-18-19(10-16)29-12-28-18)23-14(2)25(13)17-6-8-24(9-7-17)15(3)26/h4-5,10,17H,6-9,11-12H2,1-3H3,(H,22,27)
InChIKeyDOORGBYWNFJHTM-UHFFFAOYSA-N
XLogP2.34
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1-acetylpiperidin-4-yl)-N-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylimidazole-4-carboxamide?
The IUPAC name of 1-(1-acetylpiperidin-4-yl)-N-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylimidazole-4-carboxamide (CID 53181632) is 1-(1-acetylpiperidin-4-yl)-N-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylimidazole-4-carboxamide.
What is the SMILES notation for 1-(1-acetylpiperidin-4-yl)-N-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylimidazole-4-carboxamide?
The canonical SMILES for 1-(1-acetylpiperidin-4-yl)-N-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylimidazole-4-carboxamide is CC(=O)N1CCC(n2c(C)nc(C(=O)NCc3ccc4c(c3)OCO4)c2C)CC1.
What is the InChIKey of 1-(1-acetylpiperidin-4-yl)-N-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylimidazole-4-carboxamide?
The InChIKey is DOORGBYWNFJHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-13-20(21(27)22-11-16-4-5-18-19(10-16)29-12-28-18)23-14(2)25(13)17-6-8-24(9-7-17)15(3)26/h4-5,10,17H,6-9,11-12H2,1-3H3,(H,22,27).
What are the key properties of 1-(1-acetylpiperidin-4-yl)-N-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylimidazole-4-carboxamide?
1-(1-acetylpiperidin-4-yl)-N-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylimidazole-4-carboxamide has a molecular weight of 398.46 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-acetylpiperidin-4-yl)-N-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylimidazole-4-carboxamide is sourced from PubChem (CID 53181632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).