N-(2,5-dihydroxy-1-methylpyrrol-3-yl)-2-methyl-N'-propylbutanediamide

C13H21N3O4 — CID 91211338

IUPACN-(2,5-dihydroxy-1-methylpyrrol-3-yl)-2-methyl-N'-propylbutanediamide
SMILESCCCNC(=O)CC(C)C(=O)Nc1cc(O)n(C)c1O
InChIInChI=1S/C13H21N3O4/c1-4-5-14-10(17)6-8(2)12(19)15-9-7-11(18)16(3)13(9)20/h7-8,18,20H,4-6H2,1-3H3,(H,14,17)(H,15,19)
InChIKeyJLNWDXPTKLAYEX-UHFFFAOYSA-N
MW283.33 g/mol
LogP0.93
Rot. Bonds6

About N-(2,5-dihydroxy-1-methylpyrrol-3-yl)-2-methyl-N'-propylbutanediamide

N-(2,5-dihydroxy-1-methylpyrrol-3-yl)-2-methyl-N'-propylbutanediamide (PubChem CID 91211338) has the molecular formula C13H21N3O4 and a molecular weight of 283.33 g/mol. Its IUPAC name is N-(2,5-dihydroxy-1-methylpyrrol-3-yl)-2-methyl-N'-propylbutanediamide.

Molecular Properties

Compound NameN-(2,5-dihydroxy-1-methylpyrrol-3-yl)-2-methyl-N'-propylbutanediamide
PubChem CID91211338
Molecular FormulaC13H21N3O4
Molecular Weight283.33 g/mol
Exact Mass283.15
IUPAC NameN-(2,5-dihydroxy-1-methylpyrrol-3-yl)-2-methyl-N'-propylbutanediamide
SMILESCCCNC(=O)CC(C)C(=O)Nc1cc(O)n(C)c1O
InChIInChI=1S/C13H21N3O4/c1-4-5-14-10(17)6-8(2)12(19)15-9-7-11(18)16(3)13(9)20/h7-8,18,20H,4-6H2,1-3H3,(H,14,17)(H,15,19)
InChIKeyJLNWDXPTKLAYEX-UHFFFAOYSA-N
XLogP0.93
TPSA103.59 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 50.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,5-dihydroxy-1-methylpyrrol-3-yl)-2,2,2-trifluoroacetamide
CID 91065552
3-[(2,5-Dihydroxy-1-methylpyrrol-3-yl)amino]-1-methylpyrrole-2,5-diol
CID 53679535
2-[[(3-acetamido-2,5-dihydroxypyrrol-1-yl)methyl-ethoxyphosphoryl]methyl]-4-methyl-N-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]pentanamide
CID 53755858
3-Amino-1-methylpyrrole-2,5-diol
CID 53798084
1-Nonyl-3-(nonylamino)pyrrole-2,5-diol
CID 53881041
1-Decyl-3-(decylamino)pyrrole-2,5-diol
CID 53995147
3-(Heptylamino)-1-nonylpyrrole-2,5-diol
CID 54020850
3-[2-(Diethylamino)ethylamino]-1-nonylpyrrole-2,5-diol
CID 54114677
N'-[(2,5-dihydroxy-1-methylpyrrol-3-yl)methyl]-N,N-bis(2-hydroxyethyl)-2-methylbutanediamide
CID 54131664
1-(2,5-dihydroxy-1H-pyrrol-3-yl)pyrrolidin-2-one
CID 54206817
(3-acetamido-2,5-dihydroxypyrrol-1-yl)methyl-[4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid
CID 54460483
3-[2-(Dibutylamino)ethylamino]-1-nonylpyrrole-2,5-diol
CID 54494591

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dihydroxy-1-methylpyrrol-3-yl)-2-methyl-N'-propylbutanediamide?
The IUPAC name of N-(2,5-dihydroxy-1-methylpyrrol-3-yl)-2-methyl-N'-propylbutanediamide (CID 91211338) is N-(2,5-dihydroxy-1-methylpyrrol-3-yl)-2-methyl-N'-propylbutanediamide.
What is the SMILES notation for N-(2,5-dihydroxy-1-methylpyrrol-3-yl)-2-methyl-N'-propylbutanediamide?
The canonical SMILES for N-(2,5-dihydroxy-1-methylpyrrol-3-yl)-2-methyl-N'-propylbutanediamide is CCCNC(=O)CC(C)C(=O)Nc1cc(O)n(C)c1O.
What is the InChIKey of N-(2,5-dihydroxy-1-methylpyrrol-3-yl)-2-methyl-N'-propylbutanediamide?
The InChIKey is JLNWDXPTKLAYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4/c1-4-5-14-10(17)6-8(2)12(19)15-9-7-11(18)16(3)13(9)20/h7-8,18,20H,4-6H2,1-3H3,(H,14,17)(H,15,19).
What are the key properties of N-(2,5-dihydroxy-1-methylpyrrol-3-yl)-2-methyl-N'-propylbutanediamide?
N-(2,5-dihydroxy-1-methylpyrrol-3-yl)-2-methyl-N'-propylbutanediamide has a molecular weight of 283.33 g/mol, XLogP of 0.93, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dihydroxy-1-methylpyrrol-3-yl)-2-methyl-N'-propylbutanediamide is sourced from PubChem (CID 91211338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).