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

C17H32N2O3 — CID 138651335

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

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

N-[1-(butylamino)-1,5-dioxopentan-2-yl]-2-ethylhexanamide (PubChem CID 138651335) has the molecular formula C17H32N2O3 and a molecular weight of 312.45 g/mol. Its IUPAC name is N-[1-(butylamino)-1,5-dioxopentan-2-yl]-2-ethylhexanamide.

Molecular Properties

Compound NameN-[1-(butylamino)-1,5-dioxopentan-2-yl]-2-ethylhexanamide
PubChem CID138651335
Molecular FormulaC17H32N2O3
Molecular Weight312.45 g/mol
Exact Mass312.24
IUPAC NameN-[1-(butylamino)-1,5-dioxopentan-2-yl]-2-ethylhexanamide
SMILESCCCCNC(=O)C(CCC=O)NC(=O)C(CC)CCCC
InChIInChI=1S/C17H32N2O3/c1-4-7-10-14(6-3)16(21)19-15(11-9-13-20)17(22)18-12-8-5-2/h13-15H,4-12H2,1-3H3,(H,18,22)(H,19,21)
InChIKeyPFRDGQDCTSOCHL-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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Frequently Asked Questions

What is the IUPAC name of N-[1-(butylamino)-1,5-dioxopentan-2-yl]-2-ethylhexanamide?
The IUPAC name of N-[1-(butylamino)-1,5-dioxopentan-2-yl]-2-ethylhexanamide (CID 138651335) is N-[1-(butylamino)-1,5-dioxopentan-2-yl]-2-ethylhexanamide.
What is the SMILES notation for N-[1-(butylamino)-1,5-dioxopentan-2-yl]-2-ethylhexanamide?
The canonical SMILES for N-[1-(butylamino)-1,5-dioxopentan-2-yl]-2-ethylhexanamide is CCCCNC(=O)C(CCC=O)NC(=O)C(CC)CCCC.
What is the InChIKey of N-[1-(butylamino)-1,5-dioxopentan-2-yl]-2-ethylhexanamide?
The InChIKey is PFRDGQDCTSOCHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O3/c1-4-7-10-14(6-3)16(21)19-15(11-9-13-20)17(22)18-12-8-5-2/h13-15H,4-12H2,1-3H3,(H,18,22)(H,19,21).
What are the key properties of N-[1-(butylamino)-1,5-dioxopentan-2-yl]-2-ethylhexanamide?
N-[1-(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-[1-(butylamino)-1,5-dioxopentan-2-yl]-2-ethylhexanamide is sourced from PubChem (CID 138651335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).