N-[2-[4-(furan-2-yl)-1-methylimidazol-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide

C18H17N3O4 — CID 71797251

IUPACN-[2-[4-(furan-2-yl)-1-methylimidazol-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide
SMILESCn1cc(-c2ccco2)nc1CCNC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H17N3O4/c1-21-10-13(14-3-2-8-23-14)20-17(21)6-7-19-18(22)12-4-5-15-16(9-12)25-11-24-15/h2-5,8-10H,6-7,11H2,1H3,(H,19,22)
InChIKeyXRTHFPIBGORPRZ-UHFFFAOYSA-N
MW339.35 g/mol
LogP2.38
Rot. Bonds5

About N-[2-[4-(furan-2-yl)-1-methylimidazol-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide

N-[2-[4-(furan-2-yl)-1-methylimidazol-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 71797251) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is N-[2-[4-(furan-2-yl)-1-methylimidazol-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(furan-2-yl)-1-methylimidazol-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID71797251
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC NameN-[2-[4-(furan-2-yl)-1-methylimidazol-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide
SMILESCn1cc(-c2ccco2)nc1CCNC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H17N3O4/c1-21-10-13(14-3-2-8-23-14)20-17(21)6-7-19-18(22)12-4-5-15-16(9-12)25-11-24-15/h2-5,8-10H,6-7,11H2,1H3,(H,19,22)
InChIKeyXRTHFPIBGORPRZ-UHFFFAOYSA-N
XLogP2.38
TPSA78.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(furan-2-yl)-1-methylimidazol-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-[4-(furan-2-yl)-1-methylimidazol-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide (CID 71797251) is N-[2-[4-(furan-2-yl)-1-methylimidazol-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-[4-(furan-2-yl)-1-methylimidazol-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-[4-(furan-2-yl)-1-methylimidazol-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide is Cn1cc(-c2ccco2)nc1CCNC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-[4-(furan-2-yl)-1-methylimidazol-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is XRTHFPIBGORPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-21-10-13(14-3-2-8-23-14)20-17(21)6-7-19-18(22)12-4-5-15-16(9-12)25-11-24-15/h2-5,8-10H,6-7,11H2,1H3,(H,19,22).
What are the key properties of N-[2-[4-(furan-2-yl)-1-methylimidazol-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide?
N-[2-[4-(furan-2-yl)-1-methylimidazol-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 339.35 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(furan-2-yl)-1-methylimidazol-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 71797251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).