N-[1-(1,3-benzodioxol-5-yl)ethyl]imidazole-1-carboxamide

C13H13N3O3 — CID 81257632

IUPACN-[1-(1,3-benzodioxol-5-yl)ethyl]imidazole-1-carboxamide
SMILESCC(NC(=O)n1ccnc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H13N3O3/c1-9(15-13(17)16-5-4-14-7-16)10-2-3-11-12(6-10)19-8-18-11/h2-7,9H,8H2,1H3,(H,15,17)
InChIKeyLGNKGFBPMFCEMU-UHFFFAOYSA-N
MW259.26 g/mol
LogP1.93
Rot. Bonds2

About N-[1-(1,3-benzodioxol-5-yl)ethyl]imidazole-1-carboxamide

N-[1-(1,3-benzodioxol-5-yl)ethyl]imidazole-1-carboxamide (PubChem CID 81257632) has the molecular formula C13H13N3O3 and a molecular weight of 259.26 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)ethyl]imidazole-1-carboxamide.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-yl)ethyl]imidazole-1-carboxamide
PubChem CID81257632
Molecular FormulaC13H13N3O3
Molecular Weight259.26 g/mol
Exact Mass259.10
IUPAC NameN-[1-(1,3-benzodioxol-5-yl)ethyl]imidazole-1-carboxamide
SMILESCC(NC(=O)n1ccnc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H13N3O3/c1-9(15-13(17)16-5-4-14-7-16)10-2-3-11-12(6-10)19-8-18-11/h2-7,9H,8H2,1H3,(H,15,17)
InChIKeyLGNKGFBPMFCEMU-UHFFFAOYSA-N
XLogP1.93
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(4-tert-butylphenyl)ethyl]imidazole-1-carboxamide
CID 81257953
N-[1-(1,3-benzodioxol-5-yl)ethyl]-6-imidazol-1-ylpyridine-3-carboxamide
CID 134002047
N-[1-[4-(trifluoromethyl)phenyl]ethyl]imidazole-1-carboxamide
CID 81258195
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2,6-dimethylmorpholine-4-carboxamide
CID 51326046
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2,2-dimethylpropanamide
CID 35071968
(2R)-2-amino-N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]propanamide
CID 93043833
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-6-imidazol-1-ylpyridine-3-carboxamide
CID 51931107
(2S)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-methylbutanamide
CID 61178173
1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-[(2R)-3-methylbutan-2-yl]urea
CID 38290576
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-chloroacetamide
CID 3554698
(2R)-2-amino-N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-3-hydroxypropanamide
CID 129077537
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-(2-methylpyrazol-3-yl)piperidine-1-carboxamide
CID 136527189

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]imidazole-1-carboxamide?
The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]imidazole-1-carboxamide (CID 81257632) is N-[1-(1,3-benzodioxol-5-yl)ethyl]imidazole-1-carboxamide.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)ethyl]imidazole-1-carboxamide?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)ethyl]imidazole-1-carboxamide is CC(NC(=O)n1ccnc1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)ethyl]imidazole-1-carboxamide?
The InChIKey is LGNKGFBPMFCEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c1-9(15-13(17)16-5-4-14-7-16)10-2-3-11-12(6-10)19-8-18-11/h2-7,9H,8H2,1H3,(H,15,17).
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)ethyl]imidazole-1-carboxamide?
N-[1-(1,3-benzodioxol-5-yl)ethyl]imidazole-1-carboxamide has a molecular weight of 259.26 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzodioxol-5-yl)ethyl]imidazole-1-carboxamide is sourced from PubChem (CID 81257632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).