N-[5-(butylamino)-1,5-dioxopentan-2-yl]-2-ethylhexanamide

C17H32N2O3 — CID 138651629

IUPACN-[5-(butylamino)-1,5-dioxopentan-2-yl]-2-ethylhexanamide
SMILESCCCCNC(=O)CCC(C=O)NC(=O)C(CC)CCCC
InChIInChI=1S/C17H32N2O3/c1-4-7-9-14(6-3)17(22)19-15(13-20)10-11-16(21)18-12-8-5-2/h13-15H,4-12H2,1-3H3,(H,18,21)(H,19,22)
InChIKeyKYJAVCAAMUYNFI-UHFFFAOYSA-N
MW312.45 g/mol
LogP2.58
Rot. Bonds13

About N-[5-(butylamino)-1,5-dioxopentan-2-yl]-2-ethylhexanamide

N-[5-(butylamino)-1,5-dioxopentan-2-yl]-2-ethylhexanamide (PubChem CID 138651629) has the molecular formula C17H32N2O3 and a molecular weight of 312.45 g/mol. Its IUPAC name is N-[5-(butylamino)-1,5-dioxopentan-2-yl]-2-ethylhexanamide.

Molecular Properties

Compound NameN-[5-(butylamino)-1,5-dioxopentan-2-yl]-2-ethylhexanamide
PubChem CID138651629
Molecular FormulaC17H32N2O3
Molecular Weight312.45 g/mol
Exact Mass312.24
IUPAC NameN-[5-(butylamino)-1,5-dioxopentan-2-yl]-2-ethylhexanamide
SMILESCCCCNC(=O)CCC(C=O)NC(=O)C(CC)CCCC
InChIInChI=1S/C17H32N2O3/c1-4-7-9-14(6-3)17(22)19-15(13-20)10-11-16(21)18-12-8-5-2/h13-15H,4-12H2,1-3H3,(H,18,21)(H,19,22)
InChIKeyKYJAVCAAMUYNFI-UHFFFAOYSA-N
XLogP2.58
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Acetylleucyl-leucyl-norleucinal
CID 443118
N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]cyclohexanecarboxamide
CID 162515909
AC-Leu-val-lys-aldehyde
CID 7408462
octanoyl-Asn-Gln-Leu-al
CID 44413732
2-Acetylamino-4-methyl-pentanoic acid [1-(5-amino-1-formyl-pentylcarbamoyl)-3-methyl-butyl]-amide
CID 73345753
Dibutyl ethylhexanoyl glutamide
CID 11417726
myristoyl-Asn-Gln-Leu-al
CID 53493312
Ac-Ile-Leu-Lys-al
CID 10000942
Ac-Leu-D-Leu-D-Nle-al
CID 44367212
Ac-Val-Leu-Lys-al
CID 11740752
(2S)-2-acetamido-N-[(1S)-1-[[(1S,2S)-1-formyl-2-methyl-butyl]carbamoyl]-3-methyl-butyl]-4-methyl-pentanamide
CID 16073817
Ac-Val-Leu-Gln(Me2)-al
CID 44590102

Frequently Asked Questions

What is the IUPAC name of N-[5-(butylamino)-1,5-dioxopentan-2-yl]-2-ethylhexanamide?
The IUPAC name of N-[5-(butylamino)-1,5-dioxopentan-2-yl]-2-ethylhexanamide (CID 138651629) is N-[5-(butylamino)-1,5-dioxopentan-2-yl]-2-ethylhexanamide.
What is the SMILES notation for N-[5-(butylamino)-1,5-dioxopentan-2-yl]-2-ethylhexanamide?
The canonical SMILES for N-[5-(butylamino)-1,5-dioxopentan-2-yl]-2-ethylhexanamide is CCCCNC(=O)CCC(C=O)NC(=O)C(CC)CCCC.
What is the InChIKey of N-[5-(butylamino)-1,5-dioxopentan-2-yl]-2-ethylhexanamide?
The InChIKey is KYJAVCAAMUYNFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O3/c1-4-7-9-14(6-3)17(22)19-15(13-20)10-11-16(21)18-12-8-5-2/h13-15H,4-12H2,1-3H3,(H,18,21)(H,19,22).
What are the key properties of N-[5-(butylamino)-1,5-dioxopentan-2-yl]-2-ethylhexanamide?
N-[5-(butylamino)-1,5-dioxopentan-2-yl]-2-ethylhexanamide has a molecular weight of 312.45 g/mol, XLogP of 2.58, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(butylamino)-1,5-dioxopentan-2-yl]-2-ethylhexanamide is sourced from PubChem (CID 138651629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).