N-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-1-methyl-4-oxoimidazol-2-yl]acetamide

C14H13N3O4 — CID 6054669

IUPACN-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-1-methyl-4-oxoimidazol-2-yl]acetamide
SMILESCC(=O)NC1=NC(=O)/C(=C\c2ccc3c(c2)OCO3)N1C
InChIInChI=1S/C14H13N3O4/c1-8(18)15-14-16-13(19)10(17(14)2)5-9-3-4-11-12(6-9)21-7-20-11/h3-6H,7H2,1-2H3,(H,15,16,18,19)/b10-5+
InChIKeyTWZXXCLGIQVRIT-BJMVGYQFSA-N
MW287.28 g/mol
LogP0.72
Rot. Bonds1

About N-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-1-methyl-4-oxoimidazol-2-yl]acetamide

N-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-1-methyl-4-oxoimidazol-2-yl]acetamide (PubChem CID 6054669) has the molecular formula C14H13N3O4 and a molecular weight of 287.28 g/mol. Its IUPAC name is N-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-1-methyl-4-oxoimidazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-1-methyl-4-oxoimidazol-2-yl]acetamide
PubChem CID6054669
Molecular FormulaC14H13N3O4
Molecular Weight287.28 g/mol
Exact Mass287.09
IUPAC NameN-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-1-methyl-4-oxoimidazol-2-yl]acetamide
SMILESCC(=O)NC1=NC(=O)/C(=C\c2ccc3c(c2)OCO3)N1C
InChIInChI=1S/C14H13N3O4/c1-8(18)15-14-16-13(19)10(17(14)2)5-9-3-4-11-12(6-9)21-7-20-11/h3-6H,7H2,1-2H3,(H,15,16,18,19)/b10-5+
InChIKeyTWZXXCLGIQVRIT-BJMVGYQFSA-N
XLogP0.72
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-(1,3-benzodioxol-5-ylmethylidene)-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 839150
2-[4-[[(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-1-methyl-5-oxoimidazol-2-yl]amino]phenyl]acetic acid
CID 102287431
5-(1,3-benzodioxol-5-ylmethylidene)-2-imino-1-methylimidazolidin-4-one
CID 162938933
(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(2-chloroethylsulfanyl)-3-methylimidazol-4-one
CID 25183891
(3Z,5Z)-3,5-bis(1,3-benzodioxol-5-ylmethylidene)-1-methylpiperidin-4-one
CID 17368284
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558
2-[(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 6307576
5-(1,3-benzodioxol-5-ylmethylidene)-3-hexyl-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 3368648
N-[3-(1,3-benzodioxol-5-yl)prop-2-enyl]acetamide
CID 169465574
5-(1,3-benzodioxol-5-ylmethylidene)-1-methyl-1,3-diazinane-2,4,6-trione
CID 703523
5-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 155807582
(Z)-2-acetamido-3-(1,3-benzodioxol-5-yl)prop-2-enoic acid
CID 5397527

Frequently Asked Questions

What is the IUPAC name of N-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-1-methyl-4-oxoimidazol-2-yl]acetamide?
The IUPAC name of N-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-1-methyl-4-oxoimidazol-2-yl]acetamide (CID 6054669) is N-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-1-methyl-4-oxoimidazol-2-yl]acetamide.
What is the SMILES notation for N-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-1-methyl-4-oxoimidazol-2-yl]acetamide?
The canonical SMILES for N-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-1-methyl-4-oxoimidazol-2-yl]acetamide is CC(=O)NC1=NC(=O)/C(=C\c2ccc3c(c2)OCO3)N1C.
What is the InChIKey of N-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-1-methyl-4-oxoimidazol-2-yl]acetamide?
The InChIKey is TWZXXCLGIQVRIT-BJMVGYQFSA-N. The full InChI is InChI=1S/C14H13N3O4/c1-8(18)15-14-16-13(19)10(17(14)2)5-9-3-4-11-12(6-9)21-7-20-11/h3-6H,7H2,1-2H3,(H,15,16,18,19)/b10-5+.
What are the key properties of N-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-1-methyl-4-oxoimidazol-2-yl]acetamide?
N-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-1-methyl-4-oxoimidazol-2-yl]acetamide has a molecular weight of 287.28 g/mol, XLogP of 0.72, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-1-methyl-4-oxoimidazol-2-yl]acetamide is sourced from PubChem (CID 6054669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).