3-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)propanamide

C12H13N3O3 — CID 82354702

IUPAC3-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)propanamide
SMILESNC(=O)CCc1nc2cc3c(cc2[nH]1)OCCO3
InChIInChI=1S/C12H13N3O3/c13-11(16)1-2-12-14-7-5-9-10(6-8(7)15-12)18-4-3-17-9/h5-6H,1-4H2,(H2,13,16)(H,14,15)
InChIKeyMZDXMHIXLRWCDN-UHFFFAOYSA-N
MW247.25 g/mol
LogP0.75
Rot. Bonds3

About 3-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)propanamide

3-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)propanamide (PubChem CID 82354702) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 3-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)propanamide.

Molecular Properties

Compound Name3-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)propanamide
PubChem CID82354702
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name3-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)propanamide
SMILESNC(=O)CCc1nc2cc3c(cc2[nH]1)OCCO3
InChIInChI=1S/C12H13N3O3/c13-11(16)1-2-12-14-7-5-9-10(6-8(7)15-12)18-4-3-17-9/h5-6H,1-4H2,(H2,13,16)(H,14,15)
InChIKeyMZDXMHIXLRWCDN-UHFFFAOYSA-N
XLogP0.75
TPSA90.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)propanoic acid
CID 6484257
3-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)propanoic acid
CID 43114624
5-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)pentanoic acid
CID 43446742
6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-ylmethanamine;dihydrochloride
CID 167719364
3-(5,6,7,8-tetrahydro-1H-benzo[f]benzimidazol-2-yl)propanamide
CID 82354697
2-(3-methylbutyl)-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazole
CID 43349056
2-[6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-ylmethyl(methyl)amino]acetic acid
CID 82336736
3-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)-2-methylpropan-1-amine
CID 81073274
2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-ylmethoxy)ethanamine
CID 79457371
N-[2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)ethyl]-3-methylbutan-1-amine
CID 82337151
2-(propan-2-yloxymethyl)-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazole
CID 112603016
3-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)-2-methoxypropan-1-amine
CID 103153941

Frequently Asked Questions

What is the IUPAC name of 3-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)propanamide?
The IUPAC name of 3-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)propanamide (CID 82354702) is 3-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)propanamide.
What is the SMILES notation for 3-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)propanamide?
The canonical SMILES for 3-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)propanamide is NC(=O)CCc1nc2cc3c(cc2[nH]1)OCCO3.
What is the InChIKey of 3-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)propanamide?
The InChIKey is MZDXMHIXLRWCDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c13-11(16)1-2-12-14-7-5-9-10(6-8(7)15-12)18-4-3-17-9/h5-6H,1-4H2,(H2,13,16)(H,14,15).
What are the key properties of 3-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)propanamide?
3-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)propanamide has a molecular weight of 247.25 g/mol, XLogP of 0.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)propanamide is sourced from PubChem (CID 82354702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).