7-methoxy-3-(oxan-3-ylmethyl)-1H-benzimidazol-2-one

C14H18N2O3 — CID 117206556

IUPAC7-methoxy-3-(oxan-3-ylmethyl)-1H-benzimidazol-2-one
SMILESCOc1cccc2c1[nH]c(=O)n2CC1CCCOC1
InChIInChI=1S/C14H18N2O3/c1-18-12-6-2-5-11-13(12)15-14(17)16(11)8-10-4-3-7-19-9-10/h2,5-6,10H,3-4,7-9H2,1H3,(H,15,17)
InChIKeyZQNFXCVJUZZGCD-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.76
Rot. Bonds3

About 7-methoxy-3-(oxan-3-ylmethyl)-1H-benzimidazol-2-one

7-methoxy-3-(oxan-3-ylmethyl)-1H-benzimidazol-2-one (PubChem CID 117206556) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 7-methoxy-3-(oxan-3-ylmethyl)-1H-benzimidazol-2-one.

Molecular Properties

Compound Name7-methoxy-3-(oxan-3-ylmethyl)-1H-benzimidazol-2-one
PubChem CID117206556
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name7-methoxy-3-(oxan-3-ylmethyl)-1H-benzimidazol-2-one
SMILESCOc1cccc2c1[nH]c(=O)n2CC1CCCOC1
InChIInChI=1S/C14H18N2O3/c1-18-12-6-2-5-11-13(12)15-14(17)16(11)8-10-4-3-7-19-9-10/h2,5-6,10H,3-4,7-9H2,1H3,(H,15,17)
InChIKeyZQNFXCVJUZZGCD-UHFFFAOYSA-N
XLogP1.76
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-methoxy-3-(oxan-4-yl)-1H-benzimidazol-2-one
CID 117206184
4-methoxy-3-(oxan-4-ylmethyl)-1H-benzimidazol-2-one
CID 117208672
3-(oxolan-3-ylmethyl)-1H-benzimidazol-2-one
CID 117206200
6-chloro-3-(oxan-3-ylmethyl)-1H-benzimidazol-2-one
CID 117207372
5-hydroxy-3-(oxan-3-ylmethyl)-1H-benzimidazol-2-one
CID 117208125
3-cyclobutyl-7-methoxy-1H-benzimidazol-2-one
CID 117206922
7-fluoro-3-(oxan-4-ylmethyl)-1H-benzimidazol-2-one
CID 117206256
3-cyclopropyl-7-methoxy-1H-benzimidazol-2-one
CID 117206915
3-cyclohexyl-7-methoxy-1H-benzimidazol-2-one
CID 117206936
7-methoxy-3-[(3-methylcyclopentyl)methyl]-1H-benzimidazole-2-thione
CID 107414256
3-[(1,1-dioxothian-4-yl)methyl]-7-methyl-1H-benzimidazol-2-one
CID 117206250
7-chloro-3-(oxan-3-yl)-1H-benzimidazol-2-one
CID 117206304

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-3-(oxan-3-ylmethyl)-1H-benzimidazol-2-one?
The IUPAC name of 7-methoxy-3-(oxan-3-ylmethyl)-1H-benzimidazol-2-one (CID 117206556) is 7-methoxy-3-(oxan-3-ylmethyl)-1H-benzimidazol-2-one.
What is the SMILES notation for 7-methoxy-3-(oxan-3-ylmethyl)-1H-benzimidazol-2-one?
The canonical SMILES for 7-methoxy-3-(oxan-3-ylmethyl)-1H-benzimidazol-2-one is COc1cccc2c1[nH]c(=O)n2CC1CCCOC1.
What is the InChIKey of 7-methoxy-3-(oxan-3-ylmethyl)-1H-benzimidazol-2-one?
The InChIKey is ZQNFXCVJUZZGCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-18-12-6-2-5-11-13(12)15-14(17)16(11)8-10-4-3-7-19-9-10/h2,5-6,10H,3-4,7-9H2,1H3,(H,15,17).
What are the key properties of 7-methoxy-3-(oxan-3-ylmethyl)-1H-benzimidazol-2-one?
7-methoxy-3-(oxan-3-ylmethyl)-1H-benzimidazol-2-one has a molecular weight of 262.31 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-3-(oxan-3-ylmethyl)-1H-benzimidazol-2-one is sourced from PubChem (CID 117206556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).