N-(1H-benzimidazol-2-ylmethyl)-1,4-dioxane-2-carboxamide

C13H15N3O3 — CID 47178137

IUPACN-(1H-benzimidazol-2-ylmethyl)-1,4-dioxane-2-carboxamide
SMILESO=C(NCc1nc2ccccc2[nH]1)C1COCCO1
InChIInChI=1S/C13H15N3O3/c17-13(11-8-18-5-6-19-11)14-7-12-15-9-3-1-2-4-10(9)16-12/h1-4,11H,5-8H2,(H,14,17)(H,15,16)
InChIKeyXTBUTQRWNFJQQL-UHFFFAOYSA-N
MW261.28 g/mol
LogP0.59
Rot. Bonds3

About N-(1H-benzimidazol-2-ylmethyl)-1,4-dioxane-2-carboxamide

N-(1H-benzimidazol-2-ylmethyl)-1,4-dioxane-2-carboxamide (PubChem CID 47178137) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-1,4-dioxane-2-carboxamide.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-ylmethyl)-1,4-dioxane-2-carboxamide
PubChem CID47178137
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC NameN-(1H-benzimidazol-2-ylmethyl)-1,4-dioxane-2-carboxamide
SMILESO=C(NCc1nc2ccccc2[nH]1)C1COCCO1
InChIInChI=1S/C13H15N3O3/c17-13(11-8-18-5-6-19-11)14-7-12-15-9-3-1-2-4-10(9)16-12/h1-4,11H,5-8H2,(H,14,17)(H,15,16)
InChIKeyXTBUTQRWNFJQQL-UHFFFAOYSA-N
XLogP0.59
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-[2-(1H-benzimidazol-2-yl)ethyl]morpholine-2-carboxamide
CID 99824773
4-(aminomethyl)-N-(1H-benzimidazol-2-ylmethyl)oxane-4-carboxamide
CID 120939430
N-(1H-benzimidazol-2-ylmethyl)-2-(2-fluorophenyl)cyclopropane-1-carboxamide
CID 17396832
cis-(1R,2S)-N-(1H-benzimidazol-2-ylmethyl)-2-(2-fluorophenyl)cyclopropane-1-carboxamide
CID 41015281
N-[3-(1H-benzimidazol-2-yl)propyl]morpholine-2-carboxamide
CID 119838296
N-[(6-chloro-1H-benzimidazol-2-yl)methyl]oxane-2-carboxamide
CID 118795559
(2R)-N-(pyridin-4-ylmethyl)-1,4-dioxane-2-carboxamide
CID 94180635
N-(1H-benzimidazol-2-ylmethyl)-2-sulfanylacetamide
CID 58957158
3-(1H-benzimidazol-2-ylmethyl)-1,1-diethylurea
CID 113223965
N-(1H-benzimidazol-2-ylmethyl)oxan-3-amine
CID 78946096
N-[[2-[(dimethylamino)methyl]phenyl]methyl]-1,4-dioxane-2-carboxamide
CID 75461042
(2S)-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-1,4-dioxane-2-carboxamide
CID 94160517

Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-1,4-dioxane-2-carboxamide?
The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-1,4-dioxane-2-carboxamide (CID 47178137) is N-(1H-benzimidazol-2-ylmethyl)-1,4-dioxane-2-carboxamide.
What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-1,4-dioxane-2-carboxamide?
The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-1,4-dioxane-2-carboxamide is O=C(NCc1nc2ccccc2[nH]1)C1COCCO1.
What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-1,4-dioxane-2-carboxamide?
The InChIKey is XTBUTQRWNFJQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c17-13(11-8-18-5-6-19-11)14-7-12-15-9-3-1-2-4-10(9)16-12/h1-4,11H,5-8H2,(H,14,17)(H,15,16).
What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-1,4-dioxane-2-carboxamide?
N-(1H-benzimidazol-2-ylmethyl)-1,4-dioxane-2-carboxamide has a molecular weight of 261.28 g/mol, XLogP of 0.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-ylmethyl)-1,4-dioxane-2-carboxamide is sourced from PubChem (CID 47178137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).