N-(1,3-benzodioxol-5-ylmethyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide

C16H17N3O3 — CID 91628324

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C1CCc2nc[nH]c2C1
InChIInChI=1S/C16H17N3O3/c20-16(11-2-3-12-13(6-11)19-8-18-12)17-7-10-1-4-14-15(5-10)22-9-21-14/h1,4-5,8,11H,2-3,6-7,9H2,(H,17,20)(H,18,19)
InChIKeyJELLNDLCWPCIML-UHFFFAOYSA-N
MW299.33 g/mol
LogP1.56
Rot. Bonds3

About N-(1,3-benzodioxol-5-ylmethyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide (PubChem CID 91628324) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
PubChem CID91628324
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C1CCc2nc[nH]c2C1
InChIInChI=1S/C16H17N3O3/c20-16(11-2-3-12-13(6-11)19-8-18-12)17-7-10-1-4-14-15(5-10)22-9-21-14/h1,4-5,8,11H,2-3,6-7,9H2,(H,17,20)(H,18,19)
InChIKeyJELLNDLCWPCIML-UHFFFAOYSA-N
XLogP1.56
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-(1,3-benzodioxol-5-ylmethyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide with MolForge

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Related Compounds

N-[(2-propan-2-yloxy-4-pyridinyl)methyl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
CID 90640227
(5S)-N-(1H-indol-3-ylmethyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
CID 100661264
N-(1,3-benzodioxol-5-ylmethyl)piperidine-4-carboxamide;hydrochloride
CID 119261589
(5S)-N-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
CID 100662008
(5S)-N-(2,3-dihydro-1-benzofuran-7-ylmethyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
CID 164633259
(5S)-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
CID 100660418
N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide
CID 113204107
(5R)-N-(2-phenoxyethyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
CID 100661224
(5S)-N-[[2-(trifluoromethoxy)phenyl]methyl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
CID 100661137
N-[(1-ethyl-2-oxo-3-pyridinyl)methyl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
CID 138035232
N-(1,3-benzodioxol-5-ylmethyl)-6-oxodiazinane-3-carboxamide
CID 78211627
N-(1,3-benzodioxol-5-ylmethyl)-6-methoxy-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide
CID 113203962

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide (CID 91628324) is N-(1,3-benzodioxol-5-ylmethyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide is O=C(NCc1ccc2c(c1)OCO2)C1CCc2nc[nH]c2C1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide?
The InChIKey is JELLNDLCWPCIML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3/c20-16(11-2-3-12-13(6-11)19-8-18-12)17-7-10-1-4-14-15(5-10)22-9-21-14/h1,4-5,8,11H,2-3,6-7,9H2,(H,17,20)(H,18,19).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide has a molecular weight of 299.33 g/mol, XLogP of 1.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 91628324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).