[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylazanium

C20H27N4O4+ — CID 9030246

IUPAC[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylazanium
SMILESCC[NH+](CC(=O)Nc1ccc2c(c1)OCCO2)CC(=O)NC1(C#N)CCCC1
InChIInChI=1S/C20H26N4O4/c1-2-24(13-19(26)23-20(14-21)7-3-4-8-20)12-18(25)22-15-5-6-16-17(11-15)28-10-9-27-16/h5-6,11H,2-4,7-10,12-13H2,1H3,(H,22,25)(H,23,26)/p+1
InChIKeyVUZLRSRJLJEWNI-UHFFFAOYSA-O
MW387.46 g/mol
LogP0.25
Rot. Bonds7

About [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylazanium

[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylazanium (PubChem CID 9030246) has the molecular formula C20H27N4O4+ and a molecular weight of 387.46 g/mol. Its IUPAC name is [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylazanium.

Molecular Properties

Compound Name[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylazanium
PubChem CID9030246
Molecular FormulaC20H27N4O4+
Molecular Weight387.46 g/mol
Exact Mass387.20
IUPAC Name[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylazanium
SMILESCC[NH+](CC(=O)Nc1ccc2c(c1)OCCO2)CC(=O)NC1(C#N)CCCC1
InChIInChI=1S/C20H26N4O4/c1-2-24(13-19(26)23-20(14-21)7-3-4-8-20)12-18(25)22-15-5-6-16-17(11-15)28-10-9-27-16/h5-6,11H,2-4,7-10,12-13H2,1H3,(H,22,25)(H,23,26)/p+1
InChIKeyVUZLRSRJLJEWNI-UHFFFAOYSA-O
XLogP0.25
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylazanium?
The IUPAC name of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylazanium (CID 9030246) is [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylazanium.
What is the SMILES notation for [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylazanium?
The canonical SMILES for [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylazanium is CC[NH+](CC(=O)Nc1ccc2c(c1)OCCO2)CC(=O)NC1(C#N)CCCC1.
What is the InChIKey of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylazanium?
The InChIKey is VUZLRSRJLJEWNI-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H26N4O4/c1-2-24(13-19(26)23-20(14-21)7-3-4-8-20)12-18(25)22-15-5-6-16-17(11-15)28-10-9-27-16/h5-6,11H,2-4,7-10,12-13H2,1H3,(H,22,25)(H,23,26)/p+1.
What are the key properties of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylazanium?
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylazanium has a molecular weight of 387.46 g/mol, XLogP of 0.25, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylazanium is sourced from PubChem (CID 9030246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).