N-(1,5-dioxohexan-3-yl)-3-(methylamino)pentanamide

C12H22N2O3 — CID 59438924

IUPACN-(1,5-dioxohexan-3-yl)-3-(methylamino)pentanamide
SMILESCCC(CC(=O)NC(CC=O)CC(C)=O)NC
InChIInChI=1S/C12H22N2O3/c1-4-10(13-3)8-12(17)14-11(5-6-15)7-9(2)16/h6,10-11,13H,4-5,7-8H2,1-3H3,(H,14,17)
InChIKeyCWISPRRWUHYJSE-UHFFFAOYSA-N
MW242.32 g/mol
LogP0.43
Rot. Bonds9

About N-(1,5-dioxohexan-3-yl)-3-(methylamino)pentanamide

N-(1,5-dioxohexan-3-yl)-3-(methylamino)pentanamide (PubChem CID 59438924) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is N-(1,5-dioxohexan-3-yl)-3-(methylamino)pentanamide.

Molecular Properties

Compound NameN-(1,5-dioxohexan-3-yl)-3-(methylamino)pentanamide
PubChem CID59438924
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC NameN-(1,5-dioxohexan-3-yl)-3-(methylamino)pentanamide
SMILESCCC(CC(=O)NC(CC=O)CC(C)=O)NC
InChIInChI=1S/C12H22N2O3/c1-4-10(13-3)8-12(17)14-11(5-6-15)7-9(2)16/h6,10-11,13H,4-5,7-8H2,1-3H3,(H,14,17)
InChIKeyCWISPRRWUHYJSE-UHFFFAOYSA-N
XLogP0.43
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

5-methyl-3-[4-(methylamino)hex-1-en-2-ylamino]hex-5-enal
CID 59438921
N-[1-(2,7-dioxooctan-4-ylamino)-1,6-dioxoheptan-3-yl]-3-(methylamino)-6-oxoheptanamide
CID 170415407
3-methyl-N-[1-[[8-[3-(methylamino)pentanoylamino]-2-oxooctan-4-yl]amino]-1,5-dioxohexan-3-yl]-5-oxohexanamide
CID 170598084
N-[1-[[1-(2,6-dioxoheptan-4-ylamino)-6-(methylamino)-1-oxohexan-3-yl]amino]-6-(methylamino)-1-oxohexan-3-yl]-3,6-bis(methylamino)hexanamide
CID 170415525
5-(methylamino)heptan-2-one
CID 116956117
N-[4-[3,6-bis[3,6-bis(methylamino)hexanoylamino]hexanoylamino]-6-oxoheptyl]-3,6-bis(methylamino)hexanamide
CID 170415685
3-[3,7-bis(methylamino)heptanoylamino]-N-[5-[[3-[3,7-bis(methylamino)heptanoylamino]-7-(methylamino)heptanoyl]amino]-7-oxooctyl]octanamide
CID 170598122
3-methyl-N-(1-oxohexan-3-yl)octanamide
CID 170597956
(3S)-6-(diaminomethylideneamino)-N-[(3S)-6-(diaminomethylideneamino)-1-[[(3S)-6-(diaminomethylideneamino)-1-oxohexan-3-yl]amino]-1-oxohexan-3-yl]-3-(propanoylamino)hexanamide
CID 59074650
3-methyl-N-[1-oxo-1-[[1-oxo-1-[[1-oxo-1-(2-oxononan-4-ylamino)octan-3-yl]amino]octan-3-yl]amino]octan-3-yl]octanamide
CID 170391705
(2S)-2-(methylamino)-4-oxopentanal
CID 59947269
3-methyl-5-oxo-5-(pentan-3-ylamino)pentanoic acid
CID 62966244

Frequently Asked Questions

What is the IUPAC name of N-(1,5-dioxohexan-3-yl)-3-(methylamino)pentanamide?
The IUPAC name of N-(1,5-dioxohexan-3-yl)-3-(methylamino)pentanamide (CID 59438924) is N-(1,5-dioxohexan-3-yl)-3-(methylamino)pentanamide.
What is the SMILES notation for N-(1,5-dioxohexan-3-yl)-3-(methylamino)pentanamide?
The canonical SMILES for N-(1,5-dioxohexan-3-yl)-3-(methylamino)pentanamide is CCC(CC(=O)NC(CC=O)CC(C)=O)NC.
What is the InChIKey of N-(1,5-dioxohexan-3-yl)-3-(methylamino)pentanamide?
The InChIKey is CWISPRRWUHYJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-4-10(13-3)8-12(17)14-11(5-6-15)7-9(2)16/h6,10-11,13H,4-5,7-8H2,1-3H3,(H,14,17).
What are the key properties of N-(1,5-dioxohexan-3-yl)-3-(methylamino)pentanamide?
N-(1,5-dioxohexan-3-yl)-3-(methylamino)pentanamide has a molecular weight of 242.32 g/mol, XLogP of 0.43, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,5-dioxohexan-3-yl)-3-(methylamino)pentanamide is sourced from PubChem (CID 59438924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).