N-[[3-[2-(dimethylamino)ethyl-methylamino]propanoylamino]methyl]butanamide

C13H28N4O2 — CID 22086289

IUPACN-[[3-[2-(dimethylamino)ethyl-methylamino]propanoylamino]methyl]butanamide
SMILESCCCC(=O)NCNC(=O)CCN(C)CCN(C)C
InChIInChI=1S/C13H28N4O2/c1-5-6-12(18)14-11-15-13(19)7-8-17(4)10-9-16(2)3/h5-11H2,1-4H3,(H,14,18)(H,15,19)
InChIKeyGXBKLKCKRRWTIU-UHFFFAOYSA-N
MW272.39 g/mol
LogP-0.14
Rot. Bonds10

About N-[[3-[2-(dimethylamino)ethyl-methylamino]propanoylamino]methyl]butanamide

N-[[3-[2-(dimethylamino)ethyl-methylamino]propanoylamino]methyl]butanamide (PubChem CID 22086289) has the molecular formula C13H28N4O2 and a molecular weight of 272.39 g/mol. Its IUPAC name is N-[[3-[2-(dimethylamino)ethyl-methylamino]propanoylamino]methyl]butanamide.

Molecular Properties

Compound NameN-[[3-[2-(dimethylamino)ethyl-methylamino]propanoylamino]methyl]butanamide
PubChem CID22086289
Molecular FormulaC13H28N4O2
Molecular Weight272.39 g/mol
Exact Mass272.22
IUPAC NameN-[[3-[2-(dimethylamino)ethyl-methylamino]propanoylamino]methyl]butanamide
SMILESCCCC(=O)NCNC(=O)CCN(C)CCN(C)C
InChIInChI=1S/C13H28N4O2/c1-5-6-12(18)14-11-15-13(19)7-8-17(4)10-9-16(2)3/h5-11H2,1-4H3,(H,14,18)(H,15,19)
InChIKeyGXBKLKCKRRWTIU-UHFFFAOYSA-N
XLogP-0.14
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-(dimethylamino)ethyl-methylamino]propanoylamino]methyl]butanamide?
The IUPAC name of N-[[3-[2-(dimethylamino)ethyl-methylamino]propanoylamino]methyl]butanamide (CID 22086289) is N-[[3-[2-(dimethylamino)ethyl-methylamino]propanoylamino]methyl]butanamide.
What is the SMILES notation for N-[[3-[2-(dimethylamino)ethyl-methylamino]propanoylamino]methyl]butanamide?
The canonical SMILES for N-[[3-[2-(dimethylamino)ethyl-methylamino]propanoylamino]methyl]butanamide is CCCC(=O)NCNC(=O)CCN(C)CCN(C)C.
What is the InChIKey of N-[[3-[2-(dimethylamino)ethyl-methylamino]propanoylamino]methyl]butanamide?
The InChIKey is GXBKLKCKRRWTIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N4O2/c1-5-6-12(18)14-11-15-13(19)7-8-17(4)10-9-16(2)3/h5-11H2,1-4H3,(H,14,18)(H,15,19).
What are the key properties of N-[[3-[2-(dimethylamino)ethyl-methylamino]propanoylamino]methyl]butanamide?
N-[[3-[2-(dimethylamino)ethyl-methylamino]propanoylamino]methyl]butanamide has a molecular weight of 272.39 g/mol, XLogP of -0.14, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[2-(dimethylamino)ethyl-methylamino]propanoylamino]methyl]butanamide is sourced from PubChem (CID 22086289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).