[2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl]-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium

C14H25N4O4+ — CID 8792379

IUPAC[2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl]-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium
SMILESCCOC(=O)NC(=O)C[NH+](CC)CC(=O)N(C)C(C)(C)C#N
InChIInChI=1S/C14H24N4O4/c1-6-18(8-11(19)16-13(21)22-7-2)9-12(20)17(5)14(3,4)10-15/h6-9H2,1-5H3,(H,16,19,21)/p+1
InChIKeyCFFIKXIEUJTQLE-UHFFFAOYSA-O
MW313.38 g/mol
LogP-1.08
Rot. Bonds7

About [2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl]-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium

[2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl]-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium (PubChem CID 8792379) has the molecular formula C14H25N4O4+ and a molecular weight of 313.38 g/mol. Its IUPAC name is [2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl]-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium.

Molecular Properties

Compound Name[2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl]-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium
PubChem CID8792379
Molecular FormulaC14H25N4O4+
Molecular Weight313.38 g/mol
Exact Mass313.19
IUPAC Name[2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl]-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium
SMILESCCOC(=O)NC(=O)C[NH+](CC)CC(=O)N(C)C(C)(C)C#N
InChIInChI=1S/C14H24N4O4/c1-6-18(8-11(19)16-13(21)22-7-2)9-12(20)17(5)14(3,4)10-15/h6-9H2,1-5H3,(H,16,19,21)/p+1
InChIKeyCFFIKXIEUJTQLE-UHFFFAOYSA-O
XLogP-1.08
TPSA103.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 5-1.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl]-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium?
The IUPAC name of [2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl]-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium (CID 8792379) is [2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl]-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium.
What is the SMILES notation for [2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl]-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium?
The canonical SMILES for [2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl]-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium is CCOC(=O)NC(=O)C[NH+](CC)CC(=O)N(C)C(C)(C)C#N.
What is the InChIKey of [2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl]-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium?
The InChIKey is CFFIKXIEUJTQLE-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H24N4O4/c1-6-18(8-11(19)16-13(21)22-7-2)9-12(20)17(5)14(3,4)10-15/h6-9H2,1-5H3,(H,16,19,21)/p+1.
What are the key properties of [2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl]-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium?
[2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl]-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium has a molecular weight of 313.38 g/mol, XLogP of -1.08, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl]-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium is sourced from PubChem (CID 8792379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).