2-[2-(2-aminoethylamino)propanoylamino]-N-ethyl-3-methylbutanamide;propanenitrile

C15H31N5O2 — CID 143299667

IUPAC2-[2-(2-aminoethylamino)propanoylamino]-N-ethyl-3-methylbutanamide;propanenitrile
SMILESCCC#N.CCNC(=O)C(NC(=O)C(C)NCCN)C(C)C
InChIInChI=1S/C12H26N4O2.C3H5N/c1-5-14-12(18)10(8(2)3)16-11(17)9(4)15-7-6-13;1-2-3-4/h8-10,15H,5-7,13H2,1-4H3,(H,14,18)(H,16,17);2H2,1H3
InChIKeyKQSFZNSMXTZTQG-UHFFFAOYSA-N
MW313.45 g/mol
LogP0.12
Rot. Bonds8

About 2-[2-(2-aminoethylamino)propanoylamino]-N-ethyl-3-methylbutanamide;propanenitrile

2-[2-(2-aminoethylamino)propanoylamino]-N-ethyl-3-methylbutanamide;propanenitrile (PubChem CID 143299667) has the molecular formula C15H31N5O2 and a molecular weight of 313.45 g/mol. Its IUPAC name is 2-[2-(2-aminoethylamino)propanoylamino]-N-ethyl-3-methylbutanamide;propanenitrile.

Molecular Properties

Compound Name2-[2-(2-aminoethylamino)propanoylamino]-N-ethyl-3-methylbutanamide;propanenitrile
PubChem CID143299667
Molecular FormulaC15H31N5O2
Molecular Weight313.45 g/mol
Exact Mass313.25
IUPAC Name2-[2-(2-aminoethylamino)propanoylamino]-N-ethyl-3-methylbutanamide;propanenitrile
SMILESCCC#N.CCNC(=O)C(NC(=O)C(C)NCCN)C(C)C
InChIInChI=1S/C12H26N4O2.C3H5N/c1-5-14-12(18)10(8(2)3)16-11(17)9(4)15-7-6-13;1-2-3-4/h8-10,15H,5-7,13H2,1-4H3,(H,14,18)(H,16,17);2H2,1H3
InChIKeyKQSFZNSMXTZTQG-UHFFFAOYSA-N
XLogP0.12
TPSA120.04 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.45
LogP ≤ 50.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-aminoethylamino)propanoylamino]-N-ethyl-3-methylbutanamide;propanenitrile?
The IUPAC name of 2-[2-(2-aminoethylamino)propanoylamino]-N-ethyl-3-methylbutanamide;propanenitrile (CID 143299667) is 2-[2-(2-aminoethylamino)propanoylamino]-N-ethyl-3-methylbutanamide;propanenitrile.
What is the SMILES notation for 2-[2-(2-aminoethylamino)propanoylamino]-N-ethyl-3-methylbutanamide;propanenitrile?
The canonical SMILES for 2-[2-(2-aminoethylamino)propanoylamino]-N-ethyl-3-methylbutanamide;propanenitrile is CCC#N.CCNC(=O)C(NC(=O)C(C)NCCN)C(C)C.
What is the InChIKey of 2-[2-(2-aminoethylamino)propanoylamino]-N-ethyl-3-methylbutanamide;propanenitrile?
The InChIKey is KQSFZNSMXTZTQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N4O2.C3H5N/c1-5-14-12(18)10(8(2)3)16-11(17)9(4)15-7-6-13;1-2-3-4/h8-10,15H,5-7,13H2,1-4H3,(H,14,18)(H,16,17);2H2,1H3.
What are the key properties of 2-[2-(2-aminoethylamino)propanoylamino]-N-ethyl-3-methylbutanamide;propanenitrile?
2-[2-(2-aminoethylamino)propanoylamino]-N-ethyl-3-methylbutanamide;propanenitrile has a molecular weight of 313.45 g/mol, XLogP of 0.12, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-aminoethylamino)propanoylamino]-N-ethyl-3-methylbutanamide;propanenitrile is sourced from PubChem (CID 143299667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).